Warning: Permanently added '2620:52:3:1:dead:beef:cafe:c153' (ED25519) to the list of known hosts. You can reproduce this build on your computer by running: sudo dnf install copr-rpmbuild /usr/bin/copr-rpmbuild --verbose --drop-resultdir --task-url https://copr.fedorainfracloud.org/backend/get-build-task/7570174-fedora-39-x86_64 --chroot fedora-39-x86_64 Version: 0.73 PID: 13400 Logging PID: 13401 Task: {'allow_user_ssh': False, 'appstream': False, 'background': True, 'build_id': 7570174, 'buildroot_pkgs': [], 'chroot': 'fedora-39-x86_64', 'enable_net': False, 'fedora_review': False, 'git_hash': '9ac324503eca7233798a6256cc1455d9ec7a561e', 'git_repo': 'https://copr-dist-git.fedorainfracloud.org/git/psimovec/python3-scipy-1.10.1/python-cclib', 'isolation': 'default', 'memory_reqs': 2048, 'package_name': 'python-cclib', 'package_version': '1.7.1-8.20220618git8e6892a5', 'project_dirname': 'python3-scipy-1.10.1', 'project_name': 'python3-scipy-1.10.1', 'project_owner': 'psimovec', 'repo_priority': None, 'repos': [{'baseurl': 'https://download.copr.fedorainfracloud.org/results/psimovec/python3-scipy-1.10.1/fedora-39-x86_64/', 'id': 'copr_base', 'name': 'Copr repository', 'priority': None}, {'baseurl': 'http://kojipkgs.fedoraproject.org/repos/rawhide/latest/$basearch/', 'id': 'http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch', 'name': 'Additional repo http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch'}], 'sandbox': 'psimovec/python3-scipy-1.10.1--https://src.fedoraproject.org/user/ksurma', 'source_json': {}, 'source_type': None, 'ssh_public_keys': None, 'submitter': 'https://src.fedoraproject.org/user/ksurma', 'tags': [], 'task_id': '7570174-fedora-39-x86_64', 'timeout': 18000, 'uses_devel_repo': False, 'with_opts': [], 'without_opts': []} Running: git clone https://copr-dist-git.fedorainfracloud.org/git/psimovec/python3-scipy-1.10.1/python-cclib /var/lib/copr-rpmbuild/workspace/workdir-1l18uwew/python-cclib --depth 500 --no-single-branch --recursive cmd: ['git', 'clone', 'https://copr-dist-git.fedorainfracloud.org/git/psimovec/python3-scipy-1.10.1/python-cclib', '/var/lib/copr-rpmbuild/workspace/workdir-1l18uwew/python-cclib', '--depth', '500', '--no-single-branch', '--recursive'] cwd: . rc: 0 stdout: stderr: Cloning into '/var/lib/copr-rpmbuild/workspace/workdir-1l18uwew/python-cclib'... Running: git checkout 9ac324503eca7233798a6256cc1455d9ec7a561e -- cmd: ['git', 'checkout', '9ac324503eca7233798a6256cc1455d9ec7a561e', '--'] cwd: /var/lib/copr-rpmbuild/workspace/workdir-1l18uwew/python-cclib rc: 0 stdout: stderr: Note: switching to '9ac324503eca7233798a6256cc1455d9ec7a561e'. You are in 'detached HEAD' state. You can look around, make experimental changes and commit them, and you can discard any commits you make in this state without impacting any branches by switching back to a branch. If you want to create a new branch to retain commits you create, you may do so (now or later) by using -c with the switch command. Example: git switch -c Or undo this operation with: git switch - Turn off this advice by setting config variable advice.detachedHead to false HEAD is now at 9ac3245 automatic import of python-cclib Running: copr-distgit-client sources cmd: ['copr-distgit-client', 'sources'] cwd: /var/lib/copr-rpmbuild/workspace/workdir-1l18uwew/python-cclib rc: 0 stdout: stderr: INFO: Reading stdout from command: git rev-parse --abbrev-ref HEAD INFO: Reading stdout from command: git rev-parse HEAD INFO: Reading sources specification file: sources INFO: Downloading cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz INFO: Reading stdout from command: curl --help all /usr/bin/tail: /var/lib/copr-rpmbuild/main.log: file truncated INFO: Calling: curl -H Pragma: -o cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz --location --connect-timeout 60 --retry 3 --retry-delay 10 --remote-time --show-error --fail --retry-all-errors https://copr-dist-git.fedorainfracloud.org/repo/pkgs/psimovec/python3-scipy-1.10.1/python-cclib/cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz/md5/22f02bf4cc0602447a43116b8681cba5/cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz % Total % Received % Xferd Average Speed Time Time Time Current Dload Upload Total Spent Left Speed 100 40.4M 100 40.4M 0 0 49.1M 0 --:--:-- --:--:-- --:--:-- 49.0M INFO: Reading stdout from command: md5sum cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz Running (timeout=18000): unbuffer mock --spec /var/lib/copr-rpmbuild/workspace/workdir-1l18uwew/python-cclib/python-cclib.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-1l18uwew/python-cclib --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1717871979.299571 -r /var/lib/copr-rpmbuild/results/configs/child.cfg INFO: mock.py version 5.6 starting (python version = 3.12.1, NVR = mock-5.6-1.fc39), args: /usr/libexec/mock/mock --spec /var/lib/copr-rpmbuild/workspace/workdir-1l18uwew/python-cclib/python-cclib.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-1l18uwew/python-cclib --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1717871979.299571 -r /var/lib/copr-rpmbuild/results/configs/child.cfg Start(bootstrap): init plugins INFO: tmpfs initialized INFO: selinux enabled INFO: chroot_scan: initialized INFO: compress_logs: initialized Finish(bootstrap): init plugins Start: init plugins INFO: tmpfs initialized INFO: selinux enabled INFO: chroot_scan: initialized INFO: compress_logs: initialized Finish: init plugins INFO: Signal handler active Start: run INFO: Start(/var/lib/copr-rpmbuild/workspace/workdir-1l18uwew/python-cclib/python-cclib.spec) Config(fedora-39-x86_64) Start: clean chroot Finish: clean chroot Mock Version: 5.6 INFO: Mock Version: 5.6 Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-39-x86_64-bootstrap-1717871979.299571/root. INFO: calling preinit hooks INFO: enabled root cache INFO: enabled package manager cache Start(bootstrap): cleaning package manager metadata Finish(bootstrap): cleaning package manager metadata INFO: Guessed host environment type: unknown INFO: Using bootstrap image: registry.fedoraproject.org/fedora:39 INFO: Pulling image: registry.fedoraproject.org/fedora:39 INFO: Copy content of container registry.fedoraproject.org/fedora:39 to /var/lib/mock/fedora-39-x86_64-bootstrap-1717871979.299571/root INFO: Checking that registry.fedoraproject.org/fedora:39 image matches host's architecture INFO: mounting registry.fedoraproject.org/fedora:39 with podman image mount INFO: image registry.fedoraproject.org/fedora:39 as /var/lib/containers/storage/overlay/07a6729e8cd592c880d8e5f8cab297b1bb59221da4584113b6c353f0803df3e1/merged INFO: umounting image registry.fedoraproject.org/fedora:39 (/var/lib/containers/storage/overlay/07a6729e8cd592c880d8e5f8cab297b1bb59221da4584113b6c353f0803df3e1/merged) with podman image umount INFO: Package manager dnf detected and used (fallback) INFO: Bootstrap image not marked ready Start(bootstrap): installing dnf tooling No matches found for the following disable plugin patterns: local, spacewalk, versionlock Copr repository 3.9 MB/s | 1.4 MB 00:00 Additional repo http_kojipkgs_fedoraproject_org 72 MB/s | 75 MB 00:01 fedora 40 MB/s | 89 MB 00:02 updates 1.0 MB/s | 38 MB 00:36 Package python3-dnf-4.19.2-1.fc39.noarch is already installed. Dependencies resolved. ========================================================================================================================= Package Arch Version Repository Size ========================================================================================================================= Installing: dnf5 x86_64 5.2.3.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 695 k replacing dnf.noarch 4.19.2-1.fc39 replacing yum.noarch 4.19.2-1.fc39 python3-dnf-plugins-core noarch 4.7.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 302 k Upgrading: dnf-data noarch 4.20.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 39 k libstdc++ x86_64 14.1.1-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 884 k python3-dnf noarch 4.20.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 580 k Installing dependencies: dbus-libs x86_64 1:1.14.10-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 156 k fmt x86_64 10.2.1-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 125 k libdnf5 x86_64 5.2.3.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.1 M libdnf5-cli x86_64 5.2.3.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 306 k python3-dateutil noarch 1:2.8.2-13.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 345 k python3-dbus x86_64 1.3.2-6.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 145 k python3-distro noarch 1.9.0-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 45 k python3-six noarch 1.16.0-14.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41 k python3-systemd x86_64 235-9.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 100 k sdbus-cpp x86_64 1.5.0-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 113 k Transaction Summary ========================================================================================================================= Install 12 Packages Upgrade 3 Packages Total download size: 4.8 M Downloading Packages: (1/15): dbus-libs-1.14.10-3.fc40.x86_64.rpm 1.0 MB/s | 156 kB 00:00 (2/15): fmt-10.2.1-4.fc41.x86_64.rpm 784 kB/s | 125 kB 00:00 (3/15): dnf5-5.2.3.0-1.fc41.x86_64.rpm 3.3 MB/s | 695 kB 00:00 (4/15): libdnf5-cli-5.2.3.0-1.fc41.x86_64.rpm 4.9 MB/s | 306 kB 00:00 (5/15): libdnf5-5.2.3.0-1.fc41.x86_64.rpm 11 MB/s | 1.1 MB 00:00 (6/15): python3-dateutil-2.8.2-13.fc40.noarch.r 5.8 MB/s | 345 kB 00:00 (7/15): python3-dbus-1.3.2-6.fc40.x86_64.rpm 2.4 MB/s | 145 kB 00:00 (8/15): python3-distro-1.9.0-3.fc40.noarch.rpm 856 kB/s | 45 kB 00:00 (9/15): python3-dnf-plugins-core-4.7.0-1.fc41.n 4.6 MB/s | 302 kB 00:00 (10/15): python3-six-1.16.0-14.fc40.noarch.rpm 895 kB/s | 41 kB 00:00 (11/15): python3-systemd-235-9.fc40.x86_64.rpm 2.3 MB/s | 100 kB 00:00 (12/15): sdbus-cpp-1.5.0-2.fc41.x86_64.rpm 3.9 MB/s | 113 kB 00:00 (13/15): dnf-data-4.20.0-1.fc41.noarch.rpm 1.3 MB/s | 39 kB 00:00 (14/15): libstdc++-14.1.1-4.fc41.x86_64.rpm 13 MB/s | 884 kB 00:00 (15/15): python3-dnf-4.20.0-1.fc41.noarch.rpm 7.9 MB/s | 580 kB 00:00 -------------------------------------------------------------------------------- Total 11 MB/s | 4.8 MB 00:00 Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction Preparing : 1/1 Upgrading : libstdc++-14.1.1-4.fc41.x86_64 1/20 Installing : fmt-10.2.1-4.fc41.x86_64 2/20 Installing : libdnf5-5.2.3.0-1.fc41.x86_64 3/20 warning: /etc/dnf/dnf.conf created as /etc/dnf/dnf.conf.rpmnew Installing : libdnf5-cli-5.2.3.0-1.fc41.x86_64 4/20 Upgrading : dnf-data-4.20.0-1.fc41.noarch 5/20 Upgrading : python3-dnf-4.20.0-1.fc41.noarch 6/20 Installing : sdbus-cpp-1.5.0-2.fc41.x86_64 7/20 Installing : python3-systemd-235-9.fc40.x86_64 8/20 Installing : python3-six-1.16.0-14.fc40.noarch 9/20 Installing : python3-dateutil-1:2.8.2-13.fc40.noarch 10/20 Installing : python3-distro-1.9.0-3.fc40.noarch 11/20 Installing : dbus-libs-1:1.14.10-3.fc40.x86_64 12/20 Installing : python3-dbus-1.3.2-6.fc40.x86_64 13/20 Installing : python3-dnf-plugins-core-4.7.0-1.fc41.noarch 14/20 Installing : dnf5-5.2.3.0-1.fc41.x86_64 15/20 Obsoleting : yum-4.19.2-1.fc39.noarch 16/20 Running scriptlet: dnf-4.19.2-1.fc39.noarch 17/20 Obsoleting : dnf-4.19.2-1.fc39.noarch 17/20 warning: directory /var/cache/dnf: remove failed: Device or resource busy Running scriptlet: dnf-4.19.2-1.fc39.noarch 17/20 Cleanup : python3-dnf-4.19.2-1.fc39.noarch 18/20 Cleanup : dnf-data-4.19.2-1.fc39.noarch 19/20 Cleanup : libstdc++-13.3.1-1.fc39.x86_64 20/20 Running scriptlet: libstdc++-13.3.1-1.fc39.x86_64 20/20 Verifying : dbus-libs-1:1.14.10-3.fc40.x86_64 1/20 Verifying : dnf5-5.2.3.0-1.fc41.x86_64 2/20 Verifying : dnf-4.19.2-1.fc39.noarch 3/20 Verifying : yum-4.19.2-1.fc39.noarch 4/20 Verifying : fmt-10.2.1-4.fc41.x86_64 5/20 Verifying : libdnf5-5.2.3.0-1.fc41.x86_64 6/20 Verifying : libdnf5-cli-5.2.3.0-1.fc41.x86_64 7/20 Verifying : python3-dateutil-1:2.8.2-13.fc40.noarch 8/20 Verifying : python3-dbus-1.3.2-6.fc40.x86_64 9/20 Verifying : python3-distro-1.9.0-3.fc40.noarch 10/20 Verifying : python3-dnf-plugins-core-4.7.0-1.fc41.noarch 11/20 Verifying : python3-six-1.16.0-14.fc40.noarch 12/20 Verifying : python3-systemd-235-9.fc40.x86_64 13/20 Verifying : sdbus-cpp-1.5.0-2.fc41.x86_64 14/20 Verifying : dnf-data-4.20.0-1.fc41.noarch 15/20 Verifying : dnf-data-4.19.2-1.fc39.noarch 16/20 Verifying : libstdc++-14.1.1-4.fc41.x86_64 17/20 Verifying : libstdc++-13.3.1-1.fc39.x86_64 18/20 Verifying : python3-dnf-4.20.0-1.fc41.noarch 19/20 Verifying : python3-dnf-4.19.2-1.fc39.noarch 20/20 Upgraded: dnf-data-4.20.0-1.fc41.noarch libstdc++-14.1.1-4.fc41.x86_64 python3-dnf-4.20.0-1.fc41.noarch Installed: dbus-libs-1:1.14.10-3.fc40.x86_64 dnf5-5.2.3.0-1.fc41.x86_64 fmt-10.2.1-4.fc41.x86_64 libdnf5-5.2.3.0-1.fc41.x86_64 libdnf5-cli-5.2.3.0-1.fc41.x86_64 python3-dateutil-1:2.8.2-13.fc40.noarch python3-dbus-1.3.2-6.fc40.x86_64 python3-distro-1.9.0-3.fc40.noarch python3-dnf-plugins-core-4.7.0-1.fc41.noarch python3-six-1.16.0-14.fc40.noarch python3-systemd-235-9.fc40.x86_64 sdbus-cpp-1.5.0-2.fc41.x86_64 Complete! Finish(bootstrap): installing dnf tooling Start(bootstrap): creating root cache Finish(bootstrap): creating root cache Finish(bootstrap): chroot init Start: chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-39-x86_64-1717871979.299571/root. INFO: calling preinit hooks INFO: enabled root cache INFO: enabled package manager cache Start: cleaning package manager metadata Finish: cleaning package manager metadata INFO: enabled HW Info plugin INFO: Package manager dnf detected and used (direct choice) INFO: Buildroot is handled by package management downloaded with a bootstrap image: rpm-4.19.1.1-1.fc39.x86_64 rpm-sequoia-1.6.0-3.fc39.x86_64 python3-dnf-4.20.0-1.fc41.noarch python3-dnf-plugins-core-4.7.0-1.fc41.noarch dnf5-5.2.3.0-1.fc41.x86_64 Start: installing minimal buildroot with dnf No matches found for the following disable plugin patterns: local, spacewalk, versionlock Copr repository 7.4 MB/s | 1.4 MB 00:00 Additional repo http_kojipkgs_fedoraproject_org 78 MB/s | 75 MB 00:00 fedora 20 MB/s | 89 MB 00:04 updates 18 MB/s | 38 MB 00:02 Dependencies resolved. ============================================================================================================================================ Package Arch Version Repository Size ============================================================================================================================================ Installing group/module packages: bash x86_64 5.2.26-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.8 M bzip2 x86_64 1.0.8-18.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 52 k coreutils x86_64 9.5-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.1 M cpio x86_64 2.15-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 285 k diffutils x86_64 3.10-5.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 397 k fedora-release-common noarch 41-0.13 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 22 k findutils x86_64 1:4.10.0-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 539 k gawk x86_64 5.3.0-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.1 M glibc-minimal-langpack x86_64 2.39.9000-18.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 112 k grep x86_64 3.11-8.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 289 k gzip x86_64 1.13-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 164 k info x86_64 7.1-2.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 182 k patch x86_64 2.7.6-24.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 131 k redhat-rpm-config noarch 292-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 75 k rpm-build x86_64 4.19.91-8.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 75 k sed x86_64 4.9-1.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 309 k shadow-utils x86_64 2:4.15.1-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.3 M tar x86_64 2:1.35-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 847 k unzip x86_64 6.0-63.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 185 k util-linux x86_64 2.40.1-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.2 M which x86_64 2.21-41.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41 k xz x86_64 1:5.4.6-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 532 k Installing dependencies: add-determinism-nopython x86_64 0.2.0-9.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 891 k alternatives x86_64 1.27-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41 k ansible-srpm-macros noarch 1-15.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 21 k audit-libs x86_64 4.0.1-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 125 k authselect x86_64 1.5.0-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 141 k authselect-libs x86_64 1.5.0-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 205 k 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size: 52 M Installed size: 179 M Downloading Packages: (1/154): ansible-srpm-macros-1-15.fc41.noarch.r 237 kB/s | 21 kB 00:00 (2/154): alternatives-1.27-1.fc41.x86_64.rpm 429 kB/s | 41 kB 00:00 (3/154): add-determinism-nopython-0.2.0-9.fc41. 7.2 MB/s | 891 kB 00:00 (4/154): audit-libs-4.0.1-2.fc41.x86_64.rpm 3.9 MB/s | 125 kB 00:00 (5/154): authselect-1.5.0-5.fc41.x86_64.rpm 3.3 MB/s | 141 kB 00:00 (6/154): basesystem-11-20.fc40.noarch.rpm 346 kB/s | 7.2 kB 00:00 (7/154): authselect-libs-1.5.0-5.fc41.x86_64.rp 6.8 MB/s | 205 kB 00:00 (8/154): build-reproducibility-srpm-macros-0.2. 363 kB/s | 9.1 kB 00:00 (9/154): bash-5.2.26-3.fc40.x86_64.rpm 21 MB/s | 1.8 MB 00:00 (10/154): bzip2-1.0.8-18.fc40.x86_64.rpm 1.1 MB/s | 52 kB 00:00 (11/154): bzip2-libs-1.0.8-18.fc40.x86_64.rpm 798 kB/s | 41 kB 00:00 (12/154): binutils-2.42.50-14.fc41.x86_64.rpm 41 MB/s | 6.3 MB 00:00 (13/154): ca-certificates-2023.2.62_v7.0.401-6. 11 MB/s | 862 kB 00:00 (14/154): coreutils-9.5-2.fc41.x86_64.rpm 23 MB/s | 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gawk-5.3.0-3.fc40.x86_64.rpm 32 MB/s | 1.1 MB 00:00 (45/154): gdbm-1.23-6.fc40.x86_64.rpm 5.3 MB/s | 147 kB 00:00 (46/154): gdbm-libs-1.23-6.fc40.x86_64.rpm 2.1 MB/s | 56 kB 00:00 (47/154): ghc-srpm-macros-1.9.1-1.fc41.noarch.r 345 kB/s | 9.0 kB 00:00 (48/154): gdb-minimal-14.2-9.fc41.x86_64.rpm 43 MB/s | 4.3 MB 00:00 (49/154): glibc-common-2.39.9000-18.fc41.x86_64 8.0 MB/s | 394 kB 00:00 (50/154): glibc-2.39.9000-18.fc41.x86_64.rpm 33 MB/s | 2.2 MB 00:00 (51/154): glibc-minimal-langpack-2.39.9000-18.f 3.5 MB/s | 112 kB 00:00 (52/154): gmp-6.3.0-1.fc41.x86_64.rpm 9.0 MB/s | 317 kB 00:00 (53/154): glibc-gconv-extra-2.39.9000-18.fc41.x 29 MB/s | 1.6 MB 00:00 (54/154): gnat-srpm-macros-6-5.fc40.noarch.rpm 266 kB/s | 8.8 kB 00:00 (55/154): go-srpm-macros-3.6.0-1.fc41.noarch.rp 1.4 MB/s | 28 kB 00:00 (56/154): grep-3.11-8.fc41.x86_64.rpm 12 MB/s | 289 kB 00:00 (57/154): gzip-1.13-1.fc40.x86_64.rpm 7.3 MB/s | 164 kB 00:00 (58/154): info-7.1-2.fc40.x86_64.rpm 7.4 MB/s | 182 kB 00:00 (59/154): 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Running transaction test Transaction test succeeded. 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build-reproducibility-srpm-macros-0.2.0-9.fc41.n 84/154 Installing : libxml2-2.12.7-1.fc41.x86_64 85/154 Installing : bzip2-1.0.8-18.fc40.x86_64 86/154 Installing : sqlite-libs-3.46.0-1.fc41.x86_64 87/154 Installing : ed-1.20.2-1.fc41.x86_64 88/154 Installing : patch-2.7.6-24.fc40.x86_64 89/154 Installing : elfutils-default-yama-scope-0.191-7.fc41.noarch 90/154 Running scriptlet: elfutils-default-yama-scope-0.191-7.fc41.noarch 90/154 Installing : cpio-2.15-1.fc40.x86_64 91/154 Installing : diffutils-3.10-5.fc40.x86_64 92/154 Installing : jansson-2.13.1-9.fc40.x86_64 93/154 Installing : keyutils-libs-1.6.3-3.fc40.x86_64 94/154 Installing : libbrotli-1.1.0-3.fc40.x86_64 95/154 Installing : libffi-3.4.6-1.fc41.x86_64 96/154 Installing : p11-kit-0.25.3-4.fc40.x86_64 97/154 Installing : p11-kit-trust-0.25.3-4.fc40.x86_64 98/154 Running scriptlet: p11-kit-trust-0.25.3-4.fc40.x86_64 98/154 Installing : libgomp-14.1.1-4.fc41.x86_64 99/154 Installing : libnghttp2-1.62.0-1.fc41.x86_64 100/154 Installing : libpkgconf-2.1.1-1.fc41.x86_64 101/154 Installing : pkgconf-2.1.1-1.fc41.x86_64 102/154 Installing : pkgconf-pkg-config-2.1.1-1.fc41.x86_64 103/154 Installing : libtool-ltdl-2.4.7-11.fc41.x86_64 104/154 Installing : libverto-0.3.2-8.fc40.x86_64 105/154 Installing : xxhash-libs-0.8.2-2.fc40.x86_64 106/154 Installing : libssh-config-0.10.6-6.fc41.noarch 107/154 Installing : kernel-srpm-macros-1.0-23.fc41.noarch 108/154 Installing : gnat-srpm-macros-6-5.fc40.noarch 109/154 Installing : ghc-srpm-macros-1.9.1-1.fc41.noarch 110/154 Installing : fpc-srpm-macros-1.3-12.fc40.noarch 111/154 Installing : coreutils-common-9.5-2.fc41.x86_64 112/154 Installing : openssl-libs-1:3.2.2-1.fc41.x86_64 113/154 Installing : coreutils-9.5-2.fc41.x86_64 114/154 Running scriptlet: ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch 115/154 Installing : ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch 115/154 Running scriptlet: ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch 115/154 Installing : krb5-libs-1.21.2-5.fc40.x86_64 116/154 Installing : libarchive-3.7.4-1.fc41.x86_64 117/154 Installing : libtirpc-1.3.4-1.rc3.fc41.x86_64 118/154 Installing : authselect-libs-1.5.0-5.fc41.x86_64 119/154 Installing : gzip-1.13-1.fc40.x86_64 120/154 Installing : cracklib-2.9.11-5.fc40.x86_64 121/154 Installing : libpwquality-1.4.5-9.fc40.x86_64 122/154 Installing : authselect-1.5.0-5.fc41.x86_64 123/154 Installing : libnsl2-2.0.1-1.fc40.x86_64 124/154 Installing : pam-1.6.1-3.fc41.x86_64 125/154 Installing : libssh-0.10.6-6.fc41.x86_64 126/154 Installing : libevent-2.1.12-13.fc41.x86_64 127/154 Installing : openldap-2.6.8-1.fc41.x86_64 128/154 Installing : libcurl-8.8.0-1.fc41.x86_64 129/154 Installing : elfutils-libs-0.191-7.fc41.x86_64 130/154 Installing : elfutils-debuginfod-client-0.191-7.fc41.x86_64 131/154 Installing : binutils-2.42.50-14.fc41.x86_64 132/154 Running scriptlet: binutils-2.42.50-14.fc41.x86_64 132/154 Installing : elfutils-0.191-7.fc41.x86_64 133/154 Installing : gdb-minimal-14.2-9.fc41.x86_64 134/154 Installing : debugedit-5.0-16.fc41.x86_64 135/154 Installing : curl-8.8.0-1.fc41.x86_64 136/154 Installing : rpm-sequoia-1.6.0-3.fc41.x86_64 137/154 Installing : rpm-libs-4.19.91-8.fc41.x86_64 138/154 Running scriptlet: rpm-4.19.91-8.fc41.x86_64 139/154 Installing : rpm-4.19.91-8.fc41.x86_64 139/154 Installing : efi-srpm-macros-5-11.fc40.noarch 140/154 Installing : lua-srpm-macros-1-13.fc40.noarch 141/154 Installing : zig-srpm-macros-1-2.fc40.noarch 142/154 Installing : rpm-build-libs-4.19.91-8.fc41.x86_64 143/154 Installing : ansible-srpm-macros-1-15.fc41.noarch 144/154 Installing : fonts-srpm-macros-1:2.0.5-15.fc41.noarch 145/154 Installing : forge-srpm-macros-0.3.1-1.fc41.noarch 146/154 Installing : go-srpm-macros-3.6.0-1.fc41.noarch 147/154 Installing : python-srpm-macros-3.12-9.fc41.noarch 148/154 Installing : pyproject-srpm-macros-1.12.1-1.fc41.noarch 149/154 Installing : redhat-rpm-config-292-1.fc41.noarch 150/154 Installing : rpm-build-4.19.91-8.fc41.x86_64 151/154 Installing : util-linux-2.40.1-1.fc41.x86_64 152/154 Running scriptlet: util-linux-2.40.1-1.fc41.x86_64 152/154 Installing : which-2.21-41.fc40.x86_64 153/154 Installing : info-7.1-2.fc40.x86_64 154/154 Running scriptlet: filesystem-3.18-9.fc41.x86_64 154/154 Running scriptlet: ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch 154/154 Running scriptlet: authselect-libs-1.5.0-5.fc41.x86_64 154/154 Running scriptlet: rpm-4.19.91-8.fc41.x86_64 154/154 Running scriptlet: info-7.1-2.fc40.x86_64 154/154 Installed: add-determinism-nopython-0.2.0-9.fc41.x86_64 alternatives-1.27-1.fc41.x86_64 ansible-srpm-macros-1-15.fc41.noarch audit-libs-4.0.1-2.fc41.x86_64 authselect-1.5.0-5.fc41.x86_64 authselect-libs-1.5.0-5.fc41.x86_64 basesystem-11-20.fc40.noarch bash-5.2.26-3.fc40.x86_64 binutils-2.42.50-14.fc41.x86_64 build-reproducibility-srpm-macros-0.2.0-9.fc41.noarch bzip2-1.0.8-18.fc40.x86_64 bzip2-libs-1.0.8-18.fc40.x86_64 ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch coreutils-9.5-2.fc41.x86_64 coreutils-common-9.5-2.fc41.x86_64 cpio-2.15-1.fc40.x86_64 cracklib-2.9.11-5.fc40.x86_64 crypto-policies-20240521-1.gitf71d135.fc41.noarch curl-8.8.0-1.fc41.x86_64 cyrus-sasl-lib-2.1.28-22.fc41.x86_64 debugedit-5.0-16.fc41.x86_64 diffutils-3.10-5.fc40.x86_64 dwz-0.15-6.fc40.x86_64 ed-1.20.2-1.fc41.x86_64 efi-srpm-macros-5-11.fc40.noarch elfutils-0.191-7.fc41.x86_64 elfutils-debuginfod-client-0.191-7.fc41.x86_64 elfutils-default-yama-scope-0.191-7.fc41.noarch elfutils-libelf-0.191-7.fc41.x86_64 elfutils-libs-0.191-7.fc41.x86_64 fedora-gpg-keys-41-0.2.noarch fedora-release-41-0.13.noarch fedora-release-common-41-0.13.noarch fedora-release-identity-basic-41-0.13.noarch fedora-repos-41-0.2.noarch fedora-repos-rawhide-41-0.2.noarch file-5.45-5.fc41.x86_64 file-libs-5.45-5.fc41.x86_64 filesystem-3.18-9.fc41.x86_64 findutils-1:4.10.0-2.fc41.x86_64 fonts-srpm-macros-1:2.0.5-15.fc41.noarch forge-srpm-macros-0.3.1-1.fc41.noarch fpc-srpm-macros-1.3-12.fc40.noarch gawk-5.3.0-3.fc40.x86_64 gdb-minimal-14.2-9.fc41.x86_64 gdbm-1:1.23-6.fc40.x86_64 gdbm-libs-1:1.23-6.fc40.x86_64 ghc-srpm-macros-1.9.1-1.fc41.noarch glibc-2.39.9000-18.fc41.x86_64 glibc-common-2.39.9000-18.fc41.x86_64 glibc-gconv-extra-2.39.9000-18.fc41.x86_64 glibc-minimal-langpack-2.39.9000-18.fc41.x86_64 gmp-1:6.3.0-1.fc41.x86_64 gnat-srpm-macros-6-5.fc40.noarch go-srpm-macros-3.6.0-1.fc41.noarch grep-3.11-8.fc41.x86_64 gzip-1.13-1.fc40.x86_64 info-7.1-2.fc40.x86_64 jansson-2.13.1-9.fc40.x86_64 kernel-srpm-macros-1.0-23.fc41.noarch keyutils-libs-1.6.3-3.fc40.x86_64 krb5-libs-1.21.2-5.fc40.x86_64 libacl-2.3.2-1.fc40.x86_64 libarchive-3.7.4-1.fc41.x86_64 libattr-2.5.2-3.fc40.x86_64 libblkid-2.40.1-1.fc41.x86_64 libbrotli-1.1.0-3.fc40.x86_64 libcap-2.70-1.fc41.x86_64 libcap-ng-0.8.5-1.fc41.x86_64 libcom_err-1.47.0-5.fc40.x86_64 libcurl-8.8.0-1.fc41.x86_64 libeconf-0.6.2-2.fc41.x86_64 libevent-2.1.12-13.fc41.x86_64 libfdisk-2.40.1-1.fc41.x86_64 libffi-3.4.6-1.fc41.x86_64 libgcc-14.1.1-4.fc41.x86_64 libgomp-14.1.1-4.fc41.x86_64 libidn2-2.3.7-1.fc40.x86_64 libmount-2.40.1-1.fc41.x86_64 libnghttp2-1.62.0-1.fc41.x86_64 libnsl2-2.0.1-1.fc40.x86_64 libpkgconf-2.1.1-1.fc41.x86_64 libpsl-0.21.5-3.fc40.x86_64 libpwquality-1.4.5-9.fc40.x86_64 libselinux-3.6-4.fc40.x86_64 libsemanage-3.6-3.fc40.x86_64 libsepol-3.6-3.fc40.x86_64 libsmartcols-2.40.1-1.fc41.x86_64 libssh-0.10.6-6.fc41.x86_64 libssh-config-0.10.6-6.fc41.noarch libstdc++-14.1.1-4.fc41.x86_64 libtasn1-4.19.0-6.fc40.x86_64 libtirpc-1.3.4-1.rc3.fc41.x86_64 libtool-ltdl-2.4.7-11.fc41.x86_64 libunistring-1.1-7.fc41.x86_64 libutempter-1.2.1-13.fc40.x86_64 libuuid-2.40.1-1.fc41.x86_64 libverto-0.3.2-8.fc40.x86_64 libxcrypt-4.4.36-5.fc40.x86_64 libxml2-2.12.7-1.fc41.x86_64 libzstd-1.5.6-1.fc41.x86_64 lua-libs-5.4.6-5.fc40.x86_64 lua-srpm-macros-1-13.fc40.noarch lz4-libs-1.9.4-6.fc40.x86_64 mpfr-4.2.1-4.fc41.x86_64 ncurses-base-6.4-12.20240127.fc40.noarch ncurses-libs-6.4-12.20240127.fc40.x86_64 ocaml-srpm-macros-10-2.fc41.noarch openblas-srpm-macros-2-17.fc41.noarch openldap-2.6.8-1.fc41.x86_64 openssl-libs-1:3.2.2-1.fc41.x86_64 p11-kit-0.25.3-4.fc40.x86_64 p11-kit-trust-0.25.3-4.fc40.x86_64 package-notes-srpm-macros-0.5-11.fc40.noarch pam-1.6.1-3.fc41.x86_64 pam-libs-1.6.1-3.fc41.x86_64 patch-2.7.6-24.fc40.x86_64 pcre2-10.43-2.fc41.1.x86_64 pcre2-syntax-10.43-2.fc41.1.noarch perl-srpm-macros-1-53.fc40.noarch pkgconf-2.1.1-1.fc41.x86_64 pkgconf-m4-2.1.1-1.fc41.noarch pkgconf-pkg-config-2.1.1-1.fc41.x86_64 popt-1.19-6.fc40.x86_64 publicsuffix-list-dafsa-20240107-3.fc40.noarch pyproject-srpm-macros-1.12.1-1.fc41.noarch python-srpm-macros-3.12-9.fc41.noarch qt5-srpm-macros-5.15.14-1.fc41.noarch qt6-srpm-macros-6.7.1-1.fc41.noarch readline-8.2-8.fc40.x86_64 redhat-rpm-config-292-1.fc41.noarch rpm-4.19.91-8.fc41.x86_64 rpm-build-4.19.91-8.fc41.x86_64 rpm-build-libs-4.19.91-8.fc41.x86_64 rpm-libs-4.19.91-8.fc41.x86_64 rpm-sequoia-1.6.0-3.fc41.x86_64 rust-srpm-macros-26.3-1.fc41.noarch sed-4.9-1.fc40.x86_64 setup-2.15.0-4.fc41.noarch shadow-utils-2:4.15.1-5.fc41.x86_64 sqlite-libs-3.46.0-1.fc41.x86_64 systemd-libs-256~rc4-2.fc41.x86_64 tar-2:1.35-3.fc40.x86_64 unzip-6.0-63.fc40.x86_64 util-linux-2.40.1-1.fc41.x86_64 util-linux-core-2.40.1-1.fc41.x86_64 which-2.21-41.fc40.x86_64 xxhash-libs-0.8.2-2.fc40.x86_64 xz-1:5.4.6-3.fc41.x86_64 xz-libs-1:5.4.6-3.fc41.x86_64 zig-srpm-macros-1-2.fc40.noarch zip-3.0-40.fc40.x86_64 zlib-ng-compat-2.1.6-6.fc41.x86_64 zstd-1.5.6-1.fc41.x86_64 Complete! Finish: installing minimal buildroot with dnf Start: creating root cache Finish: creating root cache Finish: chroot init INFO: Installed packages: INFO: add-determinism-nopython-0.2.0-9.fc41.x86_64 alternatives-1.27-1.fc41.x86_64 ansible-srpm-macros-1-15.fc41.noarch audit-libs-4.0.1-2.fc41.x86_64 authselect-1.5.0-5.fc41.x86_64 authselect-libs-1.5.0-5.fc41.x86_64 basesystem-11-20.fc40.noarch bash-5.2.26-3.fc40.x86_64 binutils-2.42.50-14.fc41.x86_64 build-reproducibility-srpm-macros-0.2.0-9.fc41.noarch bzip2-1.0.8-18.fc40.x86_64 bzip2-libs-1.0.8-18.fc40.x86_64 ca-certificates-2023.2.62_v7.0.401-6.fc40.noarch coreutils-9.5-2.fc41.x86_64 coreutils-common-9.5-2.fc41.x86_64 cpio-2.15-1.fc40.x86_64 cracklib-2.9.11-5.fc40.x86_64 crypto-policies-20240521-1.gitf71d135.fc41.noarch curl-8.8.0-1.fc41.x86_64 cyrus-sasl-lib-2.1.28-22.fc41.x86_64 debugedit-5.0-16.fc41.x86_64 diffutils-3.10-5.fc40.x86_64 dwz-0.15-6.fc40.x86_64 ed-1.20.2-1.fc41.x86_64 efi-srpm-macros-5-11.fc40.noarch elfutils-0.191-7.fc41.x86_64 elfutils-debuginfod-client-0.191-7.fc41.x86_64 elfutils-default-yama-scope-0.191-7.fc41.noarch elfutils-libelf-0.191-7.fc41.x86_64 elfutils-libs-0.191-7.fc41.x86_64 fedora-gpg-keys-41-0.2.noarch fedora-release-41-0.13.noarch fedora-release-common-41-0.13.noarch fedora-release-identity-basic-41-0.13.noarch fedora-repos-41-0.2.noarch fedora-repos-rawhide-41-0.2.noarch file-5.45-5.fc41.x86_64 file-libs-5.45-5.fc41.x86_64 filesystem-3.18-9.fc41.x86_64 findutils-4.10.0-2.fc41.x86_64 fonts-srpm-macros-2.0.5-15.fc41.noarch forge-srpm-macros-0.3.1-1.fc41.noarch fpc-srpm-macros-1.3-12.fc40.noarch gawk-5.3.0-3.fc40.x86_64 gdb-minimal-14.2-9.fc41.x86_64 gdbm-1.23-6.fc40.x86_64 gdbm-libs-1.23-6.fc40.x86_64 ghc-srpm-macros-1.9.1-1.fc41.noarch glibc-2.39.9000-18.fc41.x86_64 glibc-common-2.39.9000-18.fc41.x86_64 glibc-gconv-extra-2.39.9000-18.fc41.x86_64 glibc-minimal-langpack-2.39.9000-18.fc41.x86_64 gmp-6.3.0-1.fc41.x86_64 gnat-srpm-macros-6-5.fc40.noarch go-srpm-macros-3.6.0-1.fc41.noarch grep-3.11-8.fc41.x86_64 gzip-1.13-1.fc40.x86_64 info-7.1-2.fc40.x86_64 jansson-2.13.1-9.fc40.x86_64 kernel-srpm-macros-1.0-23.fc41.noarch keyutils-libs-1.6.3-3.fc40.x86_64 krb5-libs-1.21.2-5.fc40.x86_64 libacl-2.3.2-1.fc40.x86_64 libarchive-3.7.4-1.fc41.x86_64 libattr-2.5.2-3.fc40.x86_64 libblkid-2.40.1-1.fc41.x86_64 libbrotli-1.1.0-3.fc40.x86_64 libcap-2.70-1.fc41.x86_64 libcap-ng-0.8.5-1.fc41.x86_64 libcom_err-1.47.0-5.fc40.x86_64 libcurl-8.8.0-1.fc41.x86_64 libeconf-0.6.2-2.fc41.x86_64 libevent-2.1.12-13.fc41.x86_64 libfdisk-2.40.1-1.fc41.x86_64 libffi-3.4.6-1.fc41.x86_64 libgcc-14.1.1-4.fc41.x86_64 libgomp-14.1.1-4.fc41.x86_64 libidn2-2.3.7-1.fc40.x86_64 libmount-2.40.1-1.fc41.x86_64 libnghttp2-1.62.0-1.fc41.x86_64 libnsl2-2.0.1-1.fc40.x86_64 libpkgconf-2.1.1-1.fc41.x86_64 libpsl-0.21.5-3.fc40.x86_64 libpwquality-1.4.5-9.fc40.x86_64 libselinux-3.6-4.fc40.x86_64 libsemanage-3.6-3.fc40.x86_64 libsepol-3.6-3.fc40.x86_64 libsmartcols-2.40.1-1.fc41.x86_64 libssh-0.10.6-6.fc41.x86_64 libssh-config-0.10.6-6.fc41.noarch libstdc++-14.1.1-4.fc41.x86_64 libtasn1-4.19.0-6.fc40.x86_64 libtirpc-1.3.4-1.rc3.fc41.x86_64 libtool-ltdl-2.4.7-11.fc41.x86_64 libunistring-1.1-7.fc41.x86_64 libutempter-1.2.1-13.fc40.x86_64 libuuid-2.40.1-1.fc41.x86_64 libverto-0.3.2-8.fc40.x86_64 libxcrypt-4.4.36-5.fc40.x86_64 libxml2-2.12.7-1.fc41.x86_64 libzstd-1.5.6-1.fc41.x86_64 lua-libs-5.4.6-5.fc40.x86_64 lua-srpm-macros-1-13.fc40.noarch lz4-libs-1.9.4-6.fc40.x86_64 mpfr-4.2.1-4.fc41.x86_64 ncurses-base-6.4-12.20240127.fc40.noarch ncurses-libs-6.4-12.20240127.fc40.x86_64 ocaml-srpm-macros-10-2.fc41.noarch openblas-srpm-macros-2-17.fc41.noarch openldap-2.6.8-1.fc41.x86_64 openssl-libs-3.2.2-1.fc41.x86_64 p11-kit-0.25.3-4.fc40.x86_64 p11-kit-trust-0.25.3-4.fc40.x86_64 package-notes-srpm-macros-0.5-11.fc40.noarch pam-1.6.1-3.fc41.x86_64 pam-libs-1.6.1-3.fc41.x86_64 patch-2.7.6-24.fc40.x86_64 pcre2-10.43-2.fc41.1.x86_64 pcre2-syntax-10.43-2.fc41.1.noarch perl-srpm-macros-1-53.fc40.noarch pkgconf-2.1.1-1.fc41.x86_64 pkgconf-m4-2.1.1-1.fc41.noarch pkgconf-pkg-config-2.1.1-1.fc41.x86_64 popt-1.19-6.fc40.x86_64 publicsuffix-list-dafsa-20240107-3.fc40.noarch pyproject-srpm-macros-1.12.1-1.fc41.noarch python-srpm-macros-3.12-9.fc41.noarch qt5-srpm-macros-5.15.14-1.fc41.noarch qt6-srpm-macros-6.7.1-1.fc41.noarch readline-8.2-8.fc40.x86_64 redhat-rpm-config-292-1.fc41.noarch rpm-4.19.91-8.fc41.x86_64 rpm-build-4.19.91-8.fc41.x86_64 rpm-build-libs-4.19.91-8.fc41.x86_64 rpm-libs-4.19.91-8.fc41.x86_64 rpm-sequoia-1.6.0-3.fc41.x86_64 rust-srpm-macros-26.3-1.fc41.noarch sed-4.9-1.fc40.x86_64 setup-2.15.0-4.fc41.noarch shadow-utils-4.15.1-5.fc41.x86_64 sqlite-libs-3.46.0-1.fc41.x86_64 systemd-libs-256~rc4-2.fc41.x86_64 tar-1.35-3.fc40.x86_64 unzip-6.0-63.fc40.x86_64 util-linux-2.40.1-1.fc41.x86_64 util-linux-core-2.40.1-1.fc41.x86_64 which-2.21-41.fc40.x86_64 xxhash-libs-0.8.2-2.fc40.x86_64 xz-5.4.6-3.fc41.x86_64 xz-libs-5.4.6-3.fc41.x86_64 zig-srpm-macros-1-2.fc40.noarch zip-3.0-40.fc40.x86_64 zlib-ng-compat-2.1.6-6.fc41.x86_64 zstd-1.5.6-1.fc41.x86_64 Start: buildsrpm Start: rpmbuild -bs Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1717804800 Wrote: /builddir/build/SRPMS/python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Finish: rpmbuild -bs cp: preserving permissions for ‘/var/lib/copr-rpmbuild/results/chroot_scan/var/lib/mock/fedora-39-x86_64-1717871979.299571/root/var/log’: No such file or directory INFO: chroot_scan: 3 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-39-x86_64-1717871979.299571/root/var/log/dnf.log /var/lib/mock/fedora-39-x86_64-1717871979.299571/root/var/log/dnf.librepo.log /var/lib/mock/fedora-39-x86_64-1717871979.299571/root/var/log/dnf.rpm.log Finish: buildsrpm INFO: Done(/var/lib/copr-rpmbuild/workspace/workdir-1l18uwew/python-cclib/python-cclib.spec) Config(child) 2 minutes 53 seconds INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results INFO: Cleaning up build root ('cleanup_on_success=True') Start: clean chroot INFO: unmounting tmpfs. Finish: clean chroot INFO: Start(/var/lib/copr-rpmbuild/results/python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm) Config(fedora-39-x86_64) Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-39-x86_64-bootstrap-1717871979.299571/root. INFO: reusing tmpfs at /var/lib/mock/fedora-39-x86_64-bootstrap-1717871979.299571/root. INFO: calling preinit hooks INFO: enabled root cache INFO: enabled package manager cache Start(bootstrap): cleaning package manager metadata Finish(bootstrap): cleaning package manager metadata Finish(bootstrap): chroot init Start: chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-39-x86_64-1717871979.299571/root. INFO: calling preinit hooks INFO: enabled root cache Start: unpacking root cache Finish: unpacking root cache INFO: enabled package manager cache Start: cleaning package manager metadata Finish: cleaning package manager metadata INFO: enabled HW Info plugin INFO: Buildroot is handled by package management downloaded with a bootstrap image: rpm-4.19.1.1-1.fc39.x86_64 rpm-sequoia-1.6.0-3.fc39.x86_64 python3-dnf-4.20.0-1.fc41.noarch python3-dnf-plugins-core-4.7.0-1.fc41.noarch dnf5-5.2.3.0-1.fc41.x86_64 Finish: chroot init Start: build phase for python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Start: build setup for python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1717804800 Wrote: /builddir/build/SRPMS/python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm No matches found for the following disable plugin patterns: local, spacewalk, versionlock Copr repository 34 kB/s | 1.5 kB 00:00 Additional repo http_kojipkgs_fedoraproject_org 64 kB/s | 3.8 kB 00:00 fedora 1.2 MB/s | 32 kB 00:00 updates 899 kB/s | 30 kB 00:00 Dependencies resolved. ========================================================================================================================== Package Arch Version Repository Size ========================================================================================================================== Installing: python3-biopython x86_64 1.83-6.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 9.0 M python3-devel x86_64 3.12.3-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 275 k python3-numpy x86_64 1:1.26.4-6.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 7.2 M python3-packaging noarch 24.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 116 k python3-periodictable noarch 1.6.1-8.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 575 k python3-scipy x86_64 1.11.3-11.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 16 M python3-setuptools noarch 69.2.0-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.4 M python3-six noarch 1.16.0-14.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41 k Installing dependencies: add-determinism x86_64 0.2.0-9.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 907 k expat x86_64 2.6.2-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 113 k flex x86_64 2.6.4-16.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 293 k flexiblas x86_64 3.4.4-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 25 k flexiblas-netlib x86_64 3.4.4-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 3.2 M flexiblas-openblas-openmp x86_64 3.4.4-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 17 k libb2 x86_64 0.98.1-11.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 25 k libgfortran x86_64 14.1.1-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 934 k libquadmath x86_64 14.1.1-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 198 k m4 x86_64 1.4.19-9.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 298 k mpdecimal x86_64 2.5.1-9.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 89 k openblas x86_64 0.3.26-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 39 k openblas-openmp x86_64 0.3.26-4.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 5.1 M pyproject-rpm-macros noarch 1.12.1-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41 k python-pip-wheel noarch 24.0-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.5 M python-rpm-macros noarch 3.12-9.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 18 k python3 x86_64 3.12.3-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 27 k python3-charset-normalizer noarch 3.3.2-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 99 k python3-idna noarch 3.7-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 110 k python3-libs x86_64 3.12.3-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 8.8 M python3-numpy-f2py x86_64 1:1.26.4-6.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 492 k python3-platformdirs noarch 3.11.0-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 40 k python3-pooch noarch 1.8.1-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 122 k python3-pyparsing noarch 3.1.2-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 262 k python3-requests noarch 2.31.0-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 142 k python3-rpm-generators noarch 14-10.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 30 k python3-rpm-macros noarch 3.12-9.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 13 k python3-urllib3 noarch 1.26.18-3.fc40 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 254 k tzdata noarch 2024a-8.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 431 k Transaction Summary ========================================================================================================================== Install 37 Packages Total download size: 58 M Installed size: 255 M Downloading Packages: (1/37): flex-2.6.4-16.fc40.x86_64.rpm 2.6 MB/s | 293 kB 00:00 (2/37): expat-2.6.2-1.fc41.x86_64.rpm 1.0 MB/s | 113 kB 00:00 (3/37): flexiblas-3.4.4-1.fc41.x86_64.rpm 1.2 MB/s | 25 kB 00:00 (4/37): add-determinism-0.2.0-9.fc41.x86_64.rpm 6.2 MB/s | 907 kB 00:00 (5/37): flexiblas-openblas-openmp-3.4.4-1.fc41. 676 kB/s | 17 kB 00:00 (6/37): libb2-0.98.1-11.fc40.x86_64.rpm 1.1 MB/s | 25 kB 00:00 (7/37): flexiblas-netlib-3.4.4-1.fc41.x86_64.rp 35 MB/s | 3.2 MB 00:00 (8/37): libquadmath-14.1.1-4.fc41.x86_64.rpm 5.0 MB/s | 198 kB 00:00 (9/37): libgfortran-14.1.1-4.fc41.x86_64.rpm 14 MB/s | 934 kB 00:00 (10/37): mpdecimal-2.5.1-9.fc40.x86_64.rpm 3.1 MB/s | 89 kB 00:00 (11/37): m4-1.4.19-9.fc40.x86_64.rpm 9.4 MB/s | 298 kB 00:00 (12/37): openblas-0.3.26-4.fc40.x86_64.rpm 1.7 MB/s | 39 kB 00:00 (13/37): pyproject-rpm-macros-1.12.1-1.fc41.noa 1.8 MB/s | 41 kB 00:00 (14/37): python-rpm-macros-3.12-9.fc41.noarch.r 411 kB/s | 18 kB 00:00 (15/37): openblas-openmp-0.3.26-4.fc40.x86_64.r 49 MB/s | 5.1 MB 00:00 (16/37): python3-3.12.3-2.fc41.x86_64.rpm 666 kB/s | 27 kB 00:00 (17/37): python-pip-wheel-24.0-2.fc41.noarch.rp 14 MB/s | 1.5 MB 00:00 (18/37): python3-charset-normalizer-3.3.2-3.fc4 4.4 MB/s | 99 kB 00:00 (19/37): python3-devel-3.12.3-2.fc41.x86_64.rpm 7.2 MB/s | 275 kB 00:00 (20/37): python3-idna-3.7-1.fc41.noarch.rpm 1.9 MB/s | 110 kB 00:00 (21/37): python3-numpy-1.26.4-6.fc41.x86_64.rpm 31 MB/s | 7.2 MB 00:00 (22/37): python3-libs-3.12.3-2.fc41.x86_64.rpm 29 MB/s | 8.8 MB 00:00 (23/37): python3-numpy-f2py-1.26.4-6.fc41.x86_6 10 MB/s | 492 kB 00:00 (24/37): python3-biopython-1.83-6.fc41.x86_64.r 23 MB/s | 9.0 MB 00:00 (25/37): python3-packaging-24.0-1.fc41.noarch.r 2.2 MB/s | 116 kB 00:00 (26/37): python3-periodictable-1.6.1-8.fc40.noa 14 MB/s | 575 kB 00:00 (27/37): python3-platformdirs-3.11.0-3.fc40.noa 1.3 MB/s | 40 kB 00:00 (28/37): python3-pooch-1.8.1-2.fc41.noarch.rpm 3.9 MB/s | 122 kB 00:00 (29/37): python3-pyparsing-3.1.2-4.fc41.noarch. 8.5 MB/s | 262 kB 00:00 (30/37): python3-rpm-generators-14-10.fc40.noar 1.1 MB/s | 30 kB 00:00 (31/37): python3-requests-2.31.0-5.fc41.noarch. 5.0 MB/s | 142 kB 00:00 (32/37): python3-rpm-macros-3.12-9.fc41.noarch. 460 kB/s | 13 kB 00:00 (33/37): python3-setuptools-69.2.0-3.fc41.noarc 28 MB/s | 1.4 MB 00:00 (34/37): python3-six-1.16.0-14.fc40.noarch.rpm 914 kB/s | 41 kB 00:00 (35/37): python3-urllib3-1.26.18-3.fc40.noarch. 6.6 MB/s | 254 kB 00:00 (36/37): tzdata-2024a-8.fc41.noarch.rpm 9.8 MB/s | 431 kB 00:00 (37/37): python3-scipy-1.11.3-11.fc41.x86_64.rp 60 MB/s | 16 MB 00:00 -------------------------------------------------------------------------------- Total 54 MB/s | 58 MB 00:01 Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction Preparing : 1/1 Installing : python-rpm-macros-3.12-9.fc41.noarch 1/37 Installing : libgfortran-14.1.1-4.fc41.x86_64 2/37 Installing : python3-rpm-macros-3.12-9.fc41.noarch 3/37 Installing : pyproject-rpm-macros-1.12.1-1.fc41.noarch 4/37 Installing : tzdata-2024a-8.fc41.noarch 5/37 Installing : python-pip-wheel-24.0-2.fc41.noarch 6/37 Installing : openblas-0.3.26-4.fc40.x86_64 7/37 Installing : openblas-openmp-0.3.26-4.fc40.x86_64 8/37 Installing : mpdecimal-2.5.1-9.fc40.x86_64 9/37 Installing : m4-1.4.19-9.fc40.x86_64 10/37 Installing : flex-2.6.4-16.fc40.x86_64 11/37 Installing : libquadmath-14.1.1-4.fc41.x86_64 12/37 Installing : flexiblas-netlib-3.4.4-1.fc41.x86_64 13/37 Installing : flexiblas-openblas-openmp-3.4.4-1.fc41.x86_64 14/37 Installing : flexiblas-3.4.4-1.fc41.x86_64 15/37 Installing : libb2-0.98.1-11.fc40.x86_64 16/37 Installing : expat-2.6.2-1.fc41.x86_64 17/37 Installing : python3-3.12.3-2.fc41.x86_64 18/37 Installing : python3-libs-3.12.3-2.fc41.x86_64 19/37 Installing : python3-numpy-1:1.26.4-6.fc41.x86_64 20/37 Installing : python3-idna-3.7-1.fc41.noarch 21/37 Installing : python3-packaging-24.0-1.fc41.noarch 22/37 Installing : python3-rpm-generators-14-10.fc40.noarch 23/37 Installing : python3-devel-3.12.3-2.fc41.x86_64 24/37 Installing : python3-numpy-f2py-1:1.26.4-6.fc41.x86_64 25/37 Installing : python3-urllib3-1.26.18-3.fc40.noarch 26/37 Installing : python3-charset-normalizer-3.3.2-3.fc40.noarch 27/37 Installing : python3-requests-2.31.0-5.fc41.noarch 28/37 Installing : python3-platformdirs-3.11.0-3.fc40.noarch 29/37 Installing : python3-pooch-1.8.1-2.fc41.noarch 30/37 Installing : python3-pyparsing-3.1.2-4.fc41.noarch 31/37 Installing : python3-periodictable-1.6.1-8.fc40.noarch 32/37 Installing : python3-scipy-1.11.3-11.fc41.x86_64 33/37 Installing : python3-biopython-1.83-6.fc41.x86_64 34/37 Installing : add-determinism-0.2.0-9.fc41.x86_64 35/37 Installing : python3-setuptools-69.2.0-3.fc41.noarch 36/37 Installing : python3-six-1.16.0-14.fc40.noarch 37/37 Running scriptlet: python3-six-1.16.0-14.fc40.noarch 37/37 Installed: add-determinism-0.2.0-9.fc41.x86_64 expat-2.6.2-1.fc41.x86_64 flex-2.6.4-16.fc40.x86_64 flexiblas-3.4.4-1.fc41.x86_64 flexiblas-netlib-3.4.4-1.fc41.x86_64 flexiblas-openblas-openmp-3.4.4-1.fc41.x86_64 libb2-0.98.1-11.fc40.x86_64 libgfortran-14.1.1-4.fc41.x86_64 libquadmath-14.1.1-4.fc41.x86_64 m4-1.4.19-9.fc40.x86_64 mpdecimal-2.5.1-9.fc40.x86_64 openblas-0.3.26-4.fc40.x86_64 openblas-openmp-0.3.26-4.fc40.x86_64 pyproject-rpm-macros-1.12.1-1.fc41.noarch python-pip-wheel-24.0-2.fc41.noarch python-rpm-macros-3.12-9.fc41.noarch python3-3.12.3-2.fc41.x86_64 python3-biopython-1.83-6.fc41.x86_64 python3-charset-normalizer-3.3.2-3.fc40.noarch python3-devel-3.12.3-2.fc41.x86_64 python3-idna-3.7-1.fc41.noarch python3-libs-3.12.3-2.fc41.x86_64 python3-numpy-1:1.26.4-6.fc41.x86_64 python3-numpy-f2py-1:1.26.4-6.fc41.x86_64 python3-packaging-24.0-1.fc41.noarch python3-periodictable-1.6.1-8.fc40.noarch python3-platformdirs-3.11.0-3.fc40.noarch python3-pooch-1.8.1-2.fc41.noarch python3-pyparsing-3.1.2-4.fc41.noarch python3-requests-2.31.0-5.fc41.noarch python3-rpm-generators-14-10.fc40.noarch python3-rpm-macros-3.12-9.fc41.noarch python3-scipy-1.11.3-11.fc41.x86_64 python3-setuptools-69.2.0-3.fc41.noarch python3-six-1.16.0-14.fc40.noarch python3-urllib3-1.26.18-3.fc40.noarch tzdata-2024a-8.fc41.noarch Complete! Finish: build setup for python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Start: rpmbuild python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1717804800 Executing(%mkbuilddir): /bin/sh -e /var/tmp/rpm-tmp.cqdVol + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + test -d /builddir/build/BUILD/python-cclib-1.7.1-build + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w /builddir/build/BUILD/python-cclib-1.7.1-build + /usr/bin/rm -rf /builddir/build/BUILD/python-cclib-1.7.1-build + /usr/bin/mkdir -p /builddir/build/BUILD/python-cclib-1.7.1-build + /usr/bin/mkdir -p /builddir/build/BUILD/python-cclib-1.7.1-build/SPECPARTS + RPM_EC=0 ++ jobs -p + exit 0 Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.gz1Bg7 + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + cd /builddir/build/BUILD/python-cclib-1.7.1-build + rm -rf cclib-8e6892a562b7916a465a808e2fce43ca7688592b + /usr/lib/rpm/rpmuncompress -x /builddir/build/SOURCES/cclib-8e6892a562b7916a465a808e2fce43ca7688592b.tar.gz + STATUS=0 + '[' 0 -ne 0 ']' + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w . + rm -rf cclib.egg-info + RPM_EC=0 ++ jobs -p + exit 0 Executing(%build): /bin/sh -e /var/tmp/rpm-tmp.G1Gk83 + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CFLAGS + CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CXXFLAGS + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FFLAGS + FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + /usr/bin/python3 setup.py build '--executable=/usr/bin/python3 -sP' running build running build_py creating build creating build/lib creating build/lib/cclib copying cclib/__init__.py -> build/lib/cclib creating build/lib/cclib/bridge copying cclib/bridge/__init__.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2ase.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2biopython.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2horton.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2openbabel.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2psi4.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2pyquante.py -> build/lib/cclib/bridge copying cclib/bridge/cclib2pyscf.py -> build/lib/cclib/bridge creating build/lib/cclib/io copying cclib/io/__init__.py -> build/lib/cclib/io copying cclib/io/ccio.py -> build/lib/cclib/io copying cclib/io/cjsonreader.py -> build/lib/cclib/io copying cclib/io/cjsonwriter.py -> build/lib/cclib/io copying cclib/io/cmlwriter.py -> build/lib/cclib/io copying cclib/io/filereader.py -> build/lib/cclib/io copying cclib/io/filewriter.py -> build/lib/cclib/io copying cclib/io/moldenwriter.py -> build/lib/cclib/io copying cclib/io/wfxwriter.py -> build/lib/cclib/io copying cclib/io/xyzreader.py -> build/lib/cclib/io copying cclib/io/xyzwriter.py -> build/lib/cclib/io creating build/lib/cclib/method copying cclib/method/__init__.py -> build/lib/cclib/method copying cclib/method/bader.py -> build/lib/cclib/method copying cclib/method/bickelhaupt.py -> build/lib/cclib/method copying cclib/method/calculationmethod.py -> build/lib/cclib/method copying cclib/method/cda.py -> build/lib/cclib/method copying cclib/method/cspa.py -> build/lib/cclib/method copying cclib/method/ddec.py -> build/lib/cclib/method copying cclib/method/density.py -> build/lib/cclib/method copying cclib/method/electrons.py -> build/lib/cclib/method copying cclib/method/fragments.py -> build/lib/cclib/method copying cclib/method/hirshfeld.py -> build/lib/cclib/method copying cclib/method/lpa.py -> build/lib/cclib/method copying cclib/method/mbo.py -> build/lib/cclib/method copying cclib/method/moments.py -> build/lib/cclib/method copying cclib/method/mpa.py -> build/lib/cclib/method copying cclib/method/nuclear.py -> build/lib/cclib/method copying cclib/method/opa.py -> build/lib/cclib/method copying cclib/method/orbitals.py -> build/lib/cclib/method copying cclib/method/population.py -> build/lib/cclib/method copying cclib/method/stockholder.py -> build/lib/cclib/method copying cclib/method/volume.py -> build/lib/cclib/method creating build/lib/cclib/parser copying cclib/parser/__init__.py -> build/lib/cclib/parser copying cclib/parser/adfparser.py -> build/lib/cclib/parser copying cclib/parser/daltonparser.py -> build/lib/cclib/parser copying cclib/parser/data.py -> build/lib/cclib/parser copying cclib/parser/fchkparser.py -> build/lib/cclib/parser copying cclib/parser/gamessparser.py -> build/lib/cclib/parser copying cclib/parser/gamessukparser.py -> build/lib/cclib/parser copying cclib/parser/gaussianparser.py -> build/lib/cclib/parser copying cclib/parser/jaguarparser.py -> build/lib/cclib/parser copying cclib/parser/logfileparser.py -> build/lib/cclib/parser copying cclib/parser/molcasparser.py -> build/lib/cclib/parser copying cclib/parser/molproparser.py -> build/lib/cclib/parser copying cclib/parser/mopacparser.py -> build/lib/cclib/parser copying cclib/parser/nwchemparser.py -> build/lib/cclib/parser copying cclib/parser/orcaparser.py -> build/lib/cclib/parser copying cclib/parser/psi3parser.py -> build/lib/cclib/parser copying cclib/parser/psi4parser.py -> build/lib/cclib/parser copying cclib/parser/qchemparser.py -> build/lib/cclib/parser copying cclib/parser/turbomoleparser.py -> build/lib/cclib/parser copying cclib/parser/utils.py -> build/lib/cclib/parser creating build/lib/cclib/progress copying cclib/progress/__init__.py -> build/lib/cclib/progress copying cclib/progress/qt4progress.py -> build/lib/cclib/progress copying cclib/progress/textprogress.py -> build/lib/cclib/progress creating build/lib/cclib/scripts copying cclib/scripts/__init__.py -> build/lib/cclib/scripts copying cclib/scripts/ccframe.py -> build/lib/cclib/scripts copying cclib/scripts/ccget.py -> build/lib/cclib/scripts copying cclib/scripts/ccwrite.py -> build/lib/cclib/scripts copying cclib/scripts/cda.py -> build/lib/cclib/scripts + RPM_EC=0 ++ jobs -p + exit 0 Executing(%install): /bin/sh -e /var/tmp/rpm-tmp.G6MQqZ + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + '[' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT '!=' / ']' + rm -rf /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT ++ dirname /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT + mkdir -p /builddir/build/BUILD/python-cclib-1.7.1-build + mkdir /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CFLAGS + CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CXXFLAGS + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FFLAGS + FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + /usr/bin/python3 setup.py install -O1 --skip-build --root /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT --prefix /usr running install /usr/lib/python3.12/site-packages/setuptools/_distutils/cmd.py:66: SetuptoolsDeprecationWarning: setup.py install is deprecated. !! ******************************************************************************** Please avoid running ``setup.py`` directly. Instead, use pypa/build, pypa/installer or other standards-based tools. Follow the current Python packaging guidelines when building Python RPM packages. See https://blog.ganssle.io/articles/2021/10/setup-py-deprecated.html and https://docs.fedoraproject.org/en-US/packaging-guidelines/Python/ for details. ******************************************************************************** !! self.initialize_options() running install_lib creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12 creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib copying build/lib/cclib/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2ase.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2biopython.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2horton.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2openbabel.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2psi4.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2pyquante.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge copying build/lib/cclib/bridge/cclib2pyscf.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/ccio.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/cjsonreader.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/cjsonwriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/cmlwriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/filereader.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/filewriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/moldenwriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/wfxwriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/xyzreader.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io copying build/lib/cclib/io/xyzwriter.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/bader.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/bickelhaupt.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/calculationmethod.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/cda.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/cspa.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/ddec.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/density.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/electrons.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/fragments.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/hirshfeld.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/lpa.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/mbo.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/moments.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/mpa.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/nuclear.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/opa.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/orbitals.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/population.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/stockholder.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method copying build/lib/cclib/method/volume.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/adfparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/daltonparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/data.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/fchkparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/gamessparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/gamessukparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/gaussianparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/jaguarparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/logfileparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/molcasparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/molproparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/mopacparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/nwchemparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/orcaparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/psi3parser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/psi4parser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/qchemparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/turbomoleparser.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser copying build/lib/cclib/parser/utils.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress copying build/lib/cclib/progress/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress copying build/lib/cclib/progress/qt4progress.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress copying build/lib/cclib/progress/textprogress.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress creating /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/__init__.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/ccframe.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/ccget.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/ccwrite.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts copying build/lib/cclib/scripts/cda.py -> /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2ase.py to cclib2ase.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2biopython.py to cclib2biopython.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2horton.py to cclib2horton.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2openbabel.py to cclib2openbabel.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2psi4.py to cclib2psi4.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2pyquante.py to cclib2pyquante.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/bridge/cclib2pyscf.py to cclib2pyscf.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/ccio.py to ccio.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/cjsonreader.py to cjsonreader.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/cjsonwriter.py to cjsonwriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/cmlwriter.py to cmlwriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/filereader.py to filereader.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/filewriter.py to filewriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/moldenwriter.py to moldenwriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/wfxwriter.py to wfxwriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/xyzreader.py to xyzreader.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/io/xyzwriter.py to xyzwriter.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/bader.py to bader.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/bickelhaupt.py to bickelhaupt.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/calculationmethod.py to calculationmethod.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/cda.py to cda.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/cspa.py to cspa.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/ddec.py to ddec.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/density.py to density.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/electrons.py to electrons.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/fragments.py to fragments.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/hirshfeld.py to hirshfeld.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/lpa.py to lpa.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/mbo.py to mbo.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/moments.py to moments.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/mpa.py to mpa.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/nuclear.py to nuclear.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/opa.py to opa.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/orbitals.py to orbitals.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/population.py to population.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/stockholder.py to stockholder.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/method/volume.py to volume.cpython-312.pyc /usr/lib/python3.12/site-packages/cclib/method/volume.py:17: SyntaxWarning: invalid escape sequence '\p' byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/adfparser.py to adfparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/daltonparser.py to daltonparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/data.py to data.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/fchkparser.py to fchkparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/gamessparser.py to gamessparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/gamessukparser.py to gamessukparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/gaussianparser.py to gaussianparser.cpython-312.pyc /usr/lib/python3.12/site-packages/cclib/parser/gaussianparser.py:296: SyntaxWarning: invalid escape sequence '\s' byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/jaguarparser.py to jaguarparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/logfileparser.py to logfileparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/molcasparser.py to molcasparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/molproparser.py to molproparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/mopacparser.py to mopacparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/nwchemparser.py to nwchemparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/orcaparser.py to orcaparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/psi3parser.py to psi3parser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/psi4parser.py to psi4parser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/qchemparser.py to qchemparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/turbomoleparser.py to turbomoleparser.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/parser/utils.py to utils.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress/qt4progress.py to qt4progress.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/progress/textprogress.py to textprogress.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py to __init__.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py to ccframe.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py to ccget.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py to ccwrite.cpython-312.pyc byte-compiling /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py to cda.cpython-312.pyc writing byte-compilation script '/tmp/tmpuc3oxapk.py' /usr/bin/python3 /tmp/tmpuc3oxapk.py /usr/lib/python3.12/site-packages/cclib/method/volume.py:17: SyntaxWarning: invalid escape sequence '\p' /usr/lib/python3.12/site-packages/cclib/parser/gaussianparser.py:296: SyntaxWarning: invalid escape sequence '\s' removing /tmp/tmpuc3oxapk.py running install_egg_info running egg_info creating cclib.egg-info writing cclib.egg-info/PKG-INFO writing dependency_links to cclib.egg-info/dependency_links.txt writing entry points to cclib.egg-info/entry_points.txt writing requirements to cclib.egg-info/requires.txt writing top-level names to cclib.egg-info/top_level.txt writing manifest file 'cclib.egg-info/SOURCES.txt' reading manifest file 'cclib.egg-info/SOURCES.txt' adding license file 'LICENSE' writing manifest file 'cclib.egg-info/SOURCES.txt' Copying cclib.egg-info to /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib-1.7.1-py3.12.egg-info running install_scripts Installing ccframe script to /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/bin Installing ccget script to /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/bin Installing ccwrite script to /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/bin Installing cda script to /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/bin + rm -rfv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/bin/__pycache__ + for lib in /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py + touch -r /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py.new + mv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py.new /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/__init__.py + for lib in /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py + touch -r /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py.new + mv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py.new /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccframe.py + for lib in /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py + touch -r /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py.new + mv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py.new /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccget.py + for lib in /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py + touch -r /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py.new + mv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py.new /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/ccwrite.py + for lib in /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/*.py + sed '1{\@^#!/usr/bin/env python@d}' /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py + touch -r /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py.new + mv /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py.new /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages/cclib/scripts/cda.py + /usr/lib/rpm/check-buildroot + /usr/lib/rpm/redhat/brp-ldconfig + /usr/lib/rpm/brp-compress + /usr/lib/rpm/brp-strip /usr/bin/strip + /usr/lib/rpm/brp-strip-comment-note /usr/bin/strip /usr/bin/objdump + /usr/lib/rpm/redhat/brp-strip-lto /usr/bin/strip + /usr/lib/rpm/brp-strip-static-archive /usr/bin/strip + /usr/lib/rpm/check-rpaths + /usr/lib/rpm/redhat/brp-mangle-shebangs + /usr/lib/rpm/brp-remove-la-files + env /usr/lib/rpm/redhat/brp-python-bytecompile '' 1 0 -j2 Bytecompiling .py files below /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12 using python3.12 /usr/lib/python3.12/site-packages/cclib/method/volume.py:17: SyntaxWarning: invalid escape sequence '\p' /usr/lib/python3.12/site-packages/cclib/method/volume.py:17: SyntaxWarning: invalid escape sequence '\p' /usr/lib/python3.12/site-packages/cclib/parser/gaussianparser.py:296: SyntaxWarning: invalid escape sequence '\s' /usr/lib/python3.12/site-packages/cclib/parser/gaussianparser.py:296: SyntaxWarning: invalid escape sequence '\s' + /usr/lib/rpm/redhat/brp-python-hardlink + /usr/bin/add-determinism --brp -j2 /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT Cannot initialize handler pyc: ModuleNotFoundError: No module named 'marshalparser' [src/multiprocess.rs:66:9] &cmd = Command { program: "/usr/bin/add-determinism", args: [ "/usr/bin/add-determinism", "--socket", "3", "--brp", "--handler", "ar,jar,javadoc", ], env: CommandEnv { clear: false, vars: { "SOURCE_DATE_EPOCH": Some( "1717804800", ), }, }, create_pidfd: false, } Bye! Bye! Executing(%check): /bin/sh -e /var/tmp/rpm-tmp.wjY986 + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CFLAGS + CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CXXFLAGS + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FFLAGS + FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + PYTHONPATH=/builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/lib/python3.12/site-packages + /usr/bin/python3 -m test.test_data /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/cclib/method/volume.py:17: SyntaxWarning: invalid escape sequence '\p' """ In the dictionary sym2powerlist below, each element is a list that contain the combinations of /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/cclib/parser/gaussianparser.py:296: SyntaxWarning: invalid escape sequence '\s' match = re.search('NQMF=\s*(\d+)', line) :128: RuntimeWarning: 'test.test_data' found in sys.modules after import of package 'test', but prior to execution of 'test.test_data'; this may result in unpredictable behaviour /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_sp_hf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_hf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_sp_ks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_ks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_sp_b.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_sp_hf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_sp_ks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK *** basicFirefly8.0/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_sp_hf.out: Customized basis set unittest *** testcoeffs (test.data.testBasis.JaguarBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.JaguarBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.JaguarBasisTest.testgbasis) ... ok testnames (test.data.testBasis.JaguarBasisTest.testnames) ... ok testprimitives (test.data.testBasis.JaguarBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.JaguarBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_sp_ks.out: Customized basis set unittest *** testcoeffs (test.data.testBasis.JaguarBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.JaguarBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.JaguarBasisTest.testgbasis) ... ok testnames (test.data.testBasis.JaguarBasisTest.testnames) ... ok testprimitives (test.data.testBasis.JaguarBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.JaguarBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/dvb_sphf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK *** basicMolpro2012/dvb_sphf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_sp_hf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK *** basicNWChem6.0/dvb_sp_ks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_sp_hf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_sp_ks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_rhf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_rks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_rhf.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_rks.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_sp.out: Generic basis set unittest *** testcoeffs (test.data.testBasis.GenericBasisTest.testcoeffs) ... ok testcontractions (test.data.testBasis.GenericBasisTest.testcontractions) ... ok testgbasis (test.data.testBasis.GenericBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.DALTONBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.DALTONBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.DALTONBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.DALTONBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.DALTONBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.DALTONBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.DALTONBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.DALTONBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.DALTONBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.DALTONBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.DALTONBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.DALTONBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/C_bigbasis.out: Generic big basis set unittest *** testcoeffs (test.data.testBasis.GenericBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GenericBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GenericBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/C_bigbasis.out: Generic big basis set unittest *** testcoeffs (test.data.testBasis.GenericBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GenericBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GenericBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/C_bigbasis.out: Generic big basis set unittest *** testcoeffs (test.data.testBasis.GenericBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GenericBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GenericBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.GaussianBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GaussianBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GaussianBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GaussianBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GaussianBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GaussianBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.GaussianBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GaussianBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GaussianBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GaussianBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GaussianBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GaussianBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.JaguarBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.JaguarBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.JaguarBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.JaguarBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.JaguarBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.JaguarBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.MolcasBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.MolcasBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.MolcasBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.MolcasBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.MolcasBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.MolcasBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.MolproBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.MolproBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.MolproBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.MolproBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.MolproBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.MolproBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.MolproBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.MolproBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.MolproBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.MolproBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.MolproBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.MolproBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/C_bigbasis.out: Generic big basis set unittest *** testcoeffs (test.data.testBasis.GenericBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GenericBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GenericBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/C_bigbasis.out: Generic big basis set unittest *** testcoeffs (test.data.testBasis.GenericBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.GenericBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.GenericBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.GenericBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.GenericBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.GenericBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) *** basicPsi4-1.2.1/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.Psi4BigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.Psi4BigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.Psi4BigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.Psi4BigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.Psi4BigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.Psi4BigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.Psi4BigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.Psi4BigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.Psi4BigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.Psi4BigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.Psi4BigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.Psi4BigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.QChemBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.QChemBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.QChemBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.QChemBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.QChemBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.QChemBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/C_bigbasis.out: Customized big basis set unittest *** testcoeffs (test.data.testBasis.QChemBigBasisTest.testcoeffs) Are the basis set coefficients correct? ... skipped 'Write up a new test, and/or revise the one inherited.' testcontractions (test.data.testBasis.QChemBigBasisTest.testcontractions) ... skipped '# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.' testgbasis (test.data.testBasis.QChemBigBasisTest.testgbasis) ... ok testnames (test.data.testBasis.QChemBigBasisTest.testnames) ... ok testprimitives (test.data.testBasis.QChemBigBasisTest.testprimitives) ... ok testsizeofbasis (test.data.testBasis.QChemBigBasisTest.testsizeofbasis) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_bomd.out: Customized Born-Oppenheimer molecular dynamics unittest *** testdimatomcoords (test.data.testBOMD.GaussianBOMDTest.testdimatomcoords) Are the number of parsed geometries consistent with the number of ... ok testdimscfenergies (test.data.testBOMD.GaussianBOMDTest.testdimscfenergies) Are the number of parsed energies consistent with the number of MD ... ok testdimtime (test.data.testBOMD.GaussianBOMDTest.testdimtime) Are the number of time points consistent with the number of MD ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.6/dvb_bomd_ks.out: Generic Born-Oppenheimer molecular dynamics unittest *** testdimatomcoords (test.data.testBOMD.GenericBOMDTest.testdimatomcoords) Are the number of parsed geometries consistent with the number of ... ok testdimscfenergies (test.data.testBOMD.GenericBOMDTest.testdimscfenergies) Are the number of parsed energies consistent with the number of MD ... ok testdimtime (test.data.testBOMD.GenericBOMDTest.testdimtime) Are the number of time points consistent with the number of MD ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_bomd.out: Generic Born-Oppenheimer molecular dynamics unittest *** testdimatomcoords (test.data.testBOMD.GenericBOMDTest.testdimatomcoords) Are the number of parsed geometries consistent with the number of ... ok testdimscfenergies (test.data.testBOMD.GenericBOMDTest.testdimscfenergies) Are the number of parsed energies consistent with the number of MD ... ok testdimtime (test.data.testBOMD.GenericBOMDTest.testdimtime) Are the number of time points consistent with the number of MD ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_bomd.out: Generic Born-Oppenheimer molecular dynamics unittest *** testdimatomcoords (test.data.testBOMD.GenericBOMDTest.testdimatomcoords) Are the number of parsed geometries consistent with the number of ... ok testdimscfenergies (test.data.testBOMD.GenericBOMDTest.testdimscfenergies) Are the number of parsed energies consistent with the number of MD ... ok testdimtime (test.data.testBOMD.GenericBOMDTest.testdimtime) Are the number of time points consistent with the number of MD ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/water_ccsdt.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/water_ccsdt.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/water_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/water_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_ccd.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_ccd.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_ccsd.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_ccsd.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_ccsdt.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_ccsdt.log: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_ccsdt.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/water_ccsd_t.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/water_ccsd_t.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/water_ccsd_t.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_ccd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_ccsd.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_ccsd(t).out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.2/water_ccsd/basis,water_ccsd/control,water_ccsd/mos,water_ccsd/dscf.out,water_ccsd/ccsdf12.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_ccsd/basis,water_ccsd/control,water_ccsd/mos,water_ccsd/dscf.out,water_ccsd/ccsdf12.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_cc2/basis,water_cc2/control,water_cc2/mos,water_cc2/dscf.out,water_cc2/ricc2.out: Generic coupled cluster unittest *** testsign (test.data.testCC.GenericCCTest.testsign) Are the coupled cluster corrections negative? ... ok testsizeandshape (test.data.testCC.GenericCCTest.testsizeandshape) Are the dimensions of ccenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/water_cis_saps.out: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.GAMESSCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.GAMESSCISTest.testetsecsvalues) ... ok testnocoeffs (test.data.testCI.GAMESSCISTest.testnocoeffs) Are natural orbital coefficients the right size? ... ok testnooccnos (test.data.testCI.GAMESSCISTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok testsecs (test.data.testCI.GAMESSCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 5 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/water_cis_saps.out: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.GAMESSCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.GAMESSCISTest.testetsecsvalues) ... ok testnocoeffs (test.data.testCI.GAMESSCISTest.testnocoeffs) Are natural orbital coefficients the right size? ... ok testnooccnos (test.data.testCI.GAMESSCISTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok testsecs (test.data.testCI.GAMESSCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 5 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_cis.log: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.GaussianCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.GaussianCISTest.testetsecsvalues) ... ok testnocoeffs (test.data.testCI.GaussianCISTest.testnocoeffs) Are natural orbital coefficients the right size? ... ok testnooccnos (test.data.testCI.GaussianCISTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok testsecs (test.data.testCI.GaussianCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 5 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_cis.log: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.GaussianCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.GaussianCISTest.testetsecsvalues) ... ok testnocoeffs (test.data.testCI.GaussianCISTest.testnocoeffs) Are natural orbital coefficients the right size? ... ok testnooccnos (test.data.testCI.GaussianCISTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok testsecs (test.data.testCI.GaussianCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 5 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/water_cis.out: Generic CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.GenericCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.GenericCISTest.testetsecsvalues) ... ok testsecs (test.data.testCI.GenericCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/water_cis.out: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.Jaguar83CISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.Jaguar83CISTest.testetsecsvalues) ... ok testsecs (test.data.testCI.Jaguar83CISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_cis.out: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.QChemCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.QChemCISTest.testetsecsvalues) ... ok testsecs (test.data.testCI.QChemCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_cis.out: Customized CIS(RHF)/STO-3G water unittest *** testetenergiesvalues (test.data.testCI.QChemCISTest.testetenergiesvalues) ... ok testetsecsvalues (test.data.testCI.QChemCISTest.testetsecsvalues) ... ok testsecs (test.data.testCI.QChemCISTest.testsecs) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/MoOCl4-sp.adfout: Customized core electrons unittest *** testcharge (test.data.testCore.ADFCoreTest.testcharge) ... ok testcorrect (test.data.testCore.ADFCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2013.01/MoOCl4-sp.adfout: Customized core electrons unittest *** testcharge (test.data.testCore.ADFCoreTest.testcharge) ... ok testcorrect (test.data.testCore.ADFCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.2/MoOCl4_sp_modified.FChk: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... skipped 'Core electrons do not seem to be available' ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/MoOCl4-sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/MoOCl4-sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/MoOCl4-sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/MoOCl4-sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/Mo4OCl4-sp.log: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/Mo4OCl4-sp.log: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/MoOCl4-sp.out: Customized core electrons unittest *** testcharge (test.data.testCore.JaguarCoreTest.testcharge) ... ok testcorrect (test.data.testCore.JaguarCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/MoOCl4_sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/MoOCl4_sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/MoOCl4_sp.out: Generic core electrons unittest *** testcharge (test.data.testCore.GenericCoreTest.testcharge) ... ok testcorrect (test.data.testCore.GenericCoreTest.testcorrect) ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/dvb_gopt_b.adfout: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.ADFGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.ADFGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.ADFGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.ADFGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.ADFGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.ADFGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.ADFGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.ADFGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.ADFGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.ADFGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.ADFGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.ADFGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.ADFGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.ADFGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.ADFGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.ADFGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.ADFGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.ADFGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.ADFGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.ADFGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.ADFGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2013.01/dvb_gopt_b.adfout: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.ADFGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.ADFGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.ADFGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.ADFGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.ADFGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.ADFGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.ADFGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.ADFGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.ADFGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.ADFGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.ADFGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.ADFGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.ADFGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.ADFGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.ADFGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.ADFGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.ADFGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.ADFGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.ADFGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.ADFGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.ADFGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_gopt_hf.out: Customzed geometry optimization unittest *** test_success (test.data.testGeoOpt.DALTONGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.DALTONGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.DALTONGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.DALTONGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.DALTONGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.DALTONGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.DALTONGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.DALTONGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.DALTONGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.DALTONGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.DALTONGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.DALTONGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.DALTONGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.DALTONGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.DALTONGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_gopt_ks.out: Customzed geometry optimization unittest *** test_success (test.data.testGeoOpt.DALTONGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.DALTONGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.DALTONGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.DALTONGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.DALTONGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.DALTONGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.DALTONGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.DALTONGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.DALTONGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.DALTONGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.DALTONGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.DALTONGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.DALTONGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.DALTONGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.DALTONGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_gopt_hf.out: Customzed geometry optimization unittest *** test_success (test.data.testGeoOpt.DALTONGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.DALTONGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.DALTONGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.DALTONGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.DALTONGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.DALTONGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.DALTONGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.DALTONGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.DALTONGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.DALTONGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.DALTONGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.DALTONGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.DALTONGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.DALTONGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.DALTONGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_gopt_ks.out: Customzed geometry optimization unittest *** test_success (test.data.testGeoOpt.DALTONGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.DALTONGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.DALTONGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.DALTONGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.DALTONGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.DALTONGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.DALTONGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.DALTONGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.DALTONGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.DALTONGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.DALTONGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.DALTONGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.DALTONGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.DALTONGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.DALTONGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.DALTONGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.DALTONGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.DALTONGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_gopt_d.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_gopt_hf.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_gopt_ks.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_gopt_a.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) *** basicGAMESS-US2017/dvb_gopt_a.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_gopt_a.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.GaussianGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GaussianGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GaussianGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GaussianGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GaussianGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GaussianGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GaussianGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GaussianGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GaussianGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GaussianGeoOptTest.testgradsdim) ... ok testgradsorientation (test.data.testGeoOpt.GaussianGeoOptTest.testgradsorientation) Are the orientations for grads and atomcoords are same? ... ok testhomos (test.data.testGeoOpt.GaussianGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GaussianGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GaussianGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GaussianGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GaussianGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GaussianGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GaussianGeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.GaussianGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GaussianGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GaussianGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GaussianGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 22 tests in 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.GaussianGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GaussianGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GaussianGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GaussianGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GaussianGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GaussianGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GaussianGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GaussianGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GaussianGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GaussianGeoOptTest.testgradsdim) ... ok testgradsorientation (test.data.testGeoOpt.GaussianGeoOptTest.testgradsorientation) Are the orientations for grads and atomcoords are same? ... ok testhomos (test.data.testGeoOpt.GaussianGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GaussianGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GaussianGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GaussianGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GaussianGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GaussianGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GaussianGeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.GaussianGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GaussianGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GaussianGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GaussianGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 22 tests in 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/dvb_gopt_b.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_gopt_hf.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_gopt_ks.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.MolcasGeoOptTest.test_success) ... skipped 'The parser is still being developed so we skip this test' testatomcoords (test.data.testGeoOpt.MolcasGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.MolcasGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.MolcasGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.MolcasGeoOptTest.testcharge_and_mult) ... skipped 'The parser is still being developed so we skip this test' testcoreelectrons (test.data.testGeoOpt.MolcasGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.MolcasGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.MolcasGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.MolcasGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.MolcasGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.MolcasGeoOptTest.testhomos) ... skipped 'The parser is still being developed so we skip this test' testmoenergies (test.data.testGeoOpt.MolcasGeoOptTest.testmoenergies) ... skipped 'The parser is still being developed so we skip this test' testnatom (test.data.testGeoOpt.MolcasGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.MolcasGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.MolcasGeoOptTest.testnormalisesym) ... skipped 'The parser is still being developed so we skip this test' testoptdone (test.data.testGeoOpt.MolcasGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.MolcasGeoOptTest.testoptstatus) ... skipped 'The parser is still being developed so we skip this test' testscfenergy (test.data.testGeoOpt.MolcasGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.MolcasGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.MolcasGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.MolcasGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=6) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/dvb_gopt.out,dvb_gopt.log: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.MolproGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.MolproGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.MolproGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.MolproGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.MolproGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.MolproGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.MolproGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.MolproGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.MolproGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.MolproGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.MolproGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.MolproGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.MolproGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.MolproGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.MolproGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.MolproGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.MolproGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.MolproGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.MolproGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.MolproGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.MolproGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/dvb_gopt.out,dvb_gopt.log: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.MolproGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.MolproGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.MolproGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.MolproGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.MolproGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.MolproGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.MolproGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.MolproGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.MolproGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.MolproGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.MolproGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.MolproGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.MolproGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.MolproGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.MolproGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.MolproGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.MolproGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.MolproGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.MolproGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.MolproGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.MolproGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMOPAC2016/dvb_gopt.out: Customized geometry optimization unittest for MOPAC. *** test_success (test.data.testGeoOpt.MOPACGeoOptTest.test_success) ... skipped 'The success status is not parsed yet' testatomcoords (test.data.testGeoOpt.MOPACGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.MOPACGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.MOPACGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.MOPACGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.MOPACGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.MOPACGeoOptTest.testgeotargets) ... skipped 'Not implemented.' testgeovalues_atomcoords (test.data.testGeoOpt.MOPACGeoOptTest.testgeovalues_atomcoords) ... skipped 'Not implemented.' testgeovalues_scfvalues (test.data.testGeoOpt.MOPACGeoOptTest.testgeovalues_scfvalues) ... skipped 'Not implemented.' testgradsdim (test.data.testGeoOpt.MOPACGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.MOPACGeoOptTest.testhomos) ... skipped 'Not implemented.' testmoenergies (test.data.testGeoOpt.MOPACGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.MOPACGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.MOPACGeoOptTest.testnbasis) ... skipped 'Not implemented.' testnormalisesym (test.data.testGeoOpt.MOPACGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.MOPACGeoOptTest.testoptdone) ... skipped 'Not implemented.' testoptstatus (test.data.testGeoOpt.MOPACGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.MOPACGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.MOPACGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.MOPACGeoOptTest.testscftargetdim) ... skipped 'The scftargets attribute is not parsed yet' testscfvaluetype (test.data.testGeoOpt.MOPACGeoOptTest.testscfvaluetype) ... skipped 'The scfvalues attribute is not parsed yet' ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=11) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_gopt_hf.out: Customized restricted single point HF unittest *** test_success (test.data.testGeoOpt.NWChemGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.NWChemGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.NWChemGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.NWChemGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.NWChemGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.NWChemGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.NWChemGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.NWChemGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.NWChemGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.NWChemGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.NWChemGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.NWChemGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.NWChemGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.NWChemGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.NWChemGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_gopt_ks.out: Customized restricted single point HF unittest *** test_success (test.data.testGeoOpt.NWChemGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.NWChemGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.NWChemGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.NWChemGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.NWChemGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.NWChemGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.NWChemGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.NWChemGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.NWChemGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.NWChemGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.NWChemGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.NWChemGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.NWChemGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.NWChemGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.NWChemGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_gopt_hf.out: Customized restricted single point HF unittest *** test_success (test.data.testGeoOpt.NWChemGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.NWChemGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.NWChemGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.NWChemGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.NWChemGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.NWChemGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.NWChemGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.NWChemGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.NWChemGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.NWChemGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.NWChemGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.NWChemGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.NWChemGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.NWChemGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.NWChemGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_gopt_ks.out: Customized restricted single point HF unittest *** test_success (test.data.testGeoOpt.NWChemGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.NWChemGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.NWChemGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.NWChemGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.NWChemGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.NWChemGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.NWChemGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.NWChemGeoOptTest.testgradsdim) ... skipped 'Not implemented.' testhomos (test.data.testGeoOpt.NWChemGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.NWChemGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.NWChemGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.NWChemGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.NWChemGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.NWChemGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.NWChemGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.NWChemGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.NWChemGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.NWChemGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.OrcaGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.OrcaGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.OrcaGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.OrcaGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.OrcaGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.OrcaGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.OrcaGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.OrcaGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.OrcaGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.OrcaGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.OrcaGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.OrcaGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.OrcaGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.OrcaGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.OrcaGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.OrcaGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.OrcaGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.OrcaGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.OrcaGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.OrcaGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.OrcaGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.OrcaGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.OrcaGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.OrcaGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.OrcaGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.OrcaGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.OrcaGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.OrcaGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.OrcaGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.OrcaGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_gopt.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.OrcaGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.OrcaGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.OrcaGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.OrcaGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.OrcaGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.OrcaGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.OrcaGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.OrcaGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.OrcaGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.OrcaGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.OrcaGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.OrcaGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.OrcaGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.OrcaGeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.OrcaGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.OrcaGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.OrcaGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.OrcaGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_gopt_rhf.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.Psi4GeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.Psi4GeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.Psi4GeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.Psi4GeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.Psi4GeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.Psi4GeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.Psi4GeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.Psi4GeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.Psi4GeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.Psi4GeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.Psi4GeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.Psi4GeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.Psi4GeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.Psi4GeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.Psi4GeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_gopt_rks.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.Psi4GeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.Psi4GeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.Psi4GeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.Psi4GeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.Psi4GeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.Psi4GeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.Psi4GeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.Psi4GeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.Psi4GeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.Psi4GeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.Psi4GeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.Psi4GeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.Psi4GeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.Psi4GeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.Psi4GeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_gopt_rhf.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.Psi4GeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.Psi4GeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.Psi4GeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.Psi4GeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.Psi4GeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.Psi4GeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.Psi4GeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.Psi4GeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.Psi4GeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.Psi4GeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.Psi4GeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.Psi4GeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.Psi4GeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.Psi4GeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.Psi4GeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_gopt_rks.out: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.Psi4GeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.Psi4GeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.Psi4GeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.Psi4GeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.Psi4GeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.Psi4GeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.Psi4GeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.Psi4GeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.Psi4GeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.Psi4GeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.Psi4GeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.Psi4GeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.Psi4GeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.Psi4GeoOptTest.testoptdone) Has the geometry converged and set optdone to True? ... ok testoptstatus (test.data.testGeoOpt.Psi4GeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.Psi4GeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.Psi4GeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.Psi4GeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_gopt.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_gopt.out: Generic geometry optimization unittest *** test_success (test.data.testGeoOpt.GenericGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.GenericGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.GenericGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.GenericGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.GenericGeoOptTest.testcoreelectrons) ... ok testgeotargets (test.data.testGeoOpt.GenericGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.GenericGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.GenericGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.GenericGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.GenericGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.GenericGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.GenericGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.GenericGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.GenericGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.GenericGeoOptTest.testoptstatus) ... skipped 'Not implemented.' testscfenergy (test.data.testGeoOpt.GenericGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.GenericGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.GenericGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.GenericGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole5.9/dvb_gopt/basis,dvb_gopt/control,dvb_gopt/mos,dvb_gopt/job.last: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.TurbomoleGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.TurbomoleGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.TurbomoleGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.TurbomoleGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.TurbomoleGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.TurbomoleGeoOptTest.testcoreelectrons) ... skipped 'The parser is still being developed so we skip this test' testgeotargets (test.data.testGeoOpt.TurbomoleGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.TurbomoleGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.TurbomoleGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.TurbomoleGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.TurbomoleGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.TurbomoleGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.TurbomoleGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.TurbomoleGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.TurbomoleGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.TurbomoleGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.TurbomoleGeoOptTest.testoptstatus) Is optstatus consistent with geovalues and reasonable? ... ok testscfenergy (test.data.testGeoOpt.TurbomoleGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.TurbomoleGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.TurbomoleGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.TurbomoleGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.5/dvb_gopt/basis,dvb_gopt/control,dvb_gopt/mos,dvb_gopt/job.0,dvb_gopt/job.1,dvb_gopt/job.2,dvb_gopt/job.3,dvb_gopt/job.4,dvb_gopt/job.5,dvb_gopt/job.last: Customized geometry optimization unittest *** test_success (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.test_success) ... ok testatomcoords (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testatomcoords) Are atomcoords consistent with natom and Angstroms? ... ok testatomcoords_units (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatomnos (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testcoreelectrons) ... skipped 'The parser is still being developed so we skip this test' testgeotargets (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testgeotargets) ... ok testgeovalues_atomcoords (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testgeovalues_atomcoords) ... ok testgeovalues_scfvalues (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testgeovalues_scfvalues) ... ok testgradsdim (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testgradsdim) ... ok testhomos (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testhomos) ... ok testmoenergies (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testmoenergies) ... ok testnatom (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testnbasis) ... ok testnormalisesym (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testnormalisesym) ... ok testoptdone (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testoptdone) ... ok testoptstatus (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testoptstatus) ... ok testscfenergy (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testscfenergy) Is the SCF energy close to target? ... ok testscfenergydim (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testscfenergydim) Is the number of SCF energies consistent with atomcoords? ... ok testscftargetdim (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testscftargetdim) ... ok testscfvaluetype (test.data.testGeoOpt.TurbomoleKeepGeoOptTest.testscfvaluetype) ... ok ---------------------------------------------------------------------- Ran 21 tests in 0.002s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_mp2.log: Customized MP2 unittest *** testnocoeffs (test.data.testMP.GaussianMP2Test.testnocoeffs) Are natural orbital occupation numbers the right size? ... ok testsign (test.data.testMP.GaussianMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_mp2.log: Customized MP2 unittest *** testnocoeffs (test.data.testMP.GaussianMP2Test.testnocoeffs) Are natural orbital occupation numbers the right size? ... ok testsign (test.data.testMP.GaussianMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_mp3.log: Customized MP3 unittest *** testsign (test.data.testMP.GaussianMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_mp3.log: Customized MP3 unittest *** testsign (test.data.testMP.GaussianMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_mp4sdq.log: Customized MP4-SDQ unittest *** testsign (test.data.testMP.GaussianMP4SDQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP4SDQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_mp4sdq.log: Customized MP4-SDQ unittest *** testsign (test.data.testMP.GaussianMP4SDQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP4SDQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_mp4.log: Customized MP4-SDTQ unittest *** testsign (test.data.testMP.GaussianMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_mp4.log: Customized MP4-SDTQ unittest *** testsign (test.data.testMP.GaussianMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GaussianMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/water_mp5.log: Generic MP5 unittest *** testsign (test.data.testMP.GenericMP5Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP5Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/water_mp5.log: Generic MP5 unittest *** testsign (test.data.testMP.GenericMP5Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP5Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/water_lmp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/water_lmp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/h2o_mp4.out: Generic MP4(SDTQ) unittest *** testsign (test.data.testMP.GenericMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/h2o_mp4.out: Generic MP4(SDTQ) unittest *** testsign (test.data.testMP.GenericMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/water_mbpt2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_mp4sdq.out: Customized MP4-SDQ unittest *** testsign (test.data.testMP.QChemMP4SDQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.QChemMP4SDQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/water_mp4.out: Customized MP4-SD(T)Q unittest *** testsign (test.data.testMP.QChemMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.QChemMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_mp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_mp3.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_mp4sdq.out: Customized MP4-SDQ unittest *** testsign (test.data.testMP.QChemMP4SDQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.QChemMP4SDQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/water_mp4.out: Customized MP4-SD(T)Q unittest *** testsign (test.data.testMP.QChemMP4SDTQTest.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.QChemMP4SDTQTest.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.2/water_mp2/basis,water_mp2/control,water_mp2/coord,water_mp2/mos,water_mp2/dscf.out,water_mp2/ccsdf12.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_mp2/basis,water_mp2/control,water_mp2/coord,water_mp2/mos,water_mp2/dscf.out,water_mp2/ccsdf12.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_mp2_rimp2/basis,water_mp2_rimp2/control,water_mp2_rimp2/coord,water_mp2_rimp2/mos,water_mp2_rimp2/dscf.out,water_mp2_rimp2/rimp2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_mp2_ricc2/basis,water_mp2_ricc2/control,water_mp2_ricc2/coord,water_mp2_ricc2/mos,water_mp2_ricc2/dscf.out,water_mp2_ricc2/ricc2.out: Generic MP2 unittest *** testsign (test.data.testMP.GenericMP2Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP2Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/water_mp3/basis,water_mp3/control,water_mp3/coord,water_mp3/mos,water_mp3/dscf.out,water_mp3/ccsdf12.out: Generic MP3 unittest *** testsign (test.data.testMP.GenericMP3Test.testsign) Are the Moller-Plesset corrections negative? ... ok testsizeandshape (test.data.testMP.GenericMP3Test.testsizeandshape) (MP2) Are the dimensions of mpenergies correct? ... ok ---------------------------------------------------------------------- Ran 2 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_nmr.out: Generic NMR unittest *** testsize (test.data.testNMR.GenericNMRTest.testsize) Check to make sure there are the correct number of tensors parsed ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_nmr.out: Generic NMR unittest *** testsize (test.data.testNMR.GenericNMRTest.testsize) Check to make sure there are the correct number of tensors parsed ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_nmr.out: Generic NMR unittest *** testsize (test.data.testNMR.GenericNMRTest.testsize) Check to make sure there are the correct number of tensors parsed ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/Trp_polar_abalnr.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/Trp_polar_tdhf.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/Trp_polar_tdhf.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/Trp_polar.log: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/Trp_polar.log: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/Trp_polar_G16C01.log: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/Trp_polar.out: Customized static polarizability unittest *** testisotropic (test.data.testPolar.ReferencePolarTest.testisotropic) ... ok testprincomponents (test.data.testPolar.ReferencePolarTest.testprincomponents) ... ok testshape (test.data.testPolar.ReferencePolarTest.testshape) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_scan.log: Generic relaxed potential energy surface scan unittest. *** testindices (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testindices) ... ok testoptdone (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptdone) ... ok testoptstatus (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptstatus) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_scan.log: Customized relaxed potential energy surface scan unittest *** testindices (test.data.testScan.GaussianRelaxedScanTest.testindices) ... ok testnumindices (test.data.testScan.GaussianRelaxedScanTest.testnumindices) ... ok testoptstatus (test.data.testScan.GaussianRelaxedScanTest.testoptstatus) ... ok testscanenergies (test.data.testScan.GaussianRelaxedScanTest.testscanenergies) ... ok testscannames (test.data.testScan.GaussianRelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GaussianRelaxedScanTest.testscanparm) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_scan_relaxed.log: Generic relaxed potential energy surface scan unittest. *** testindices (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testindices) ... ok testoptdone (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptdone) ... ok testoptstatus (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptstatus) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_scan_relaxed.log: Customized relaxed potential energy surface scan unittest *** testindices (test.data.testScan.GaussianRelaxedScanTest.testindices) ... ok testnumindices (test.data.testScan.GaussianRelaxedScanTest.testnumindices) ... ok testoptstatus (test.data.testScan.GaussianRelaxedScanTest.testoptstatus) ... ok testscanenergies (test.data.testScan.GaussianRelaxedScanTest.testscanenergies) ... ok testscannames (test.data.testScan.GaussianRelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GaussianRelaxedScanTest.testscanparm) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_scan_unrelaxed.log: Customized unrelaxed potential energy surface scan unittest *** testscanenergies (test.data.testScan.GaussianUnrelaxedScanTest.testscanenergies) ... ok testscannames (test.data.testScan.GaussianUnrelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GaussianUnrelaxedScanTest.testscanparm) ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_scan.out: Generic relaxed potential energy surface scan unittest. *** testindices (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testindices) ... ok testoptdone (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptdone) ... ok testoptstatus (test.data.testScan.GenericRelaxedScanTest_optdone_bool.testoptstatus) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_scan.out: Customized relaxed potential energy surface scan unittest *** testindices (test.data.testScan.JaguarRelaxedScanTest.testindices) ... skipped 'Does not work as expected' testnumindices (test.data.testScan.JaguarRelaxedScanTest.testnumindices) ... ok testoptstatus (test.data.testScan.JaguarRelaxedScanTest.testoptstatus) ... skipped 'Not implemented' testscanenergies (test.data.testScan.JaguarRelaxedScanTest.testscanenergies) ... skipped 'Not implemented' testscannames (test.data.testScan.JaguarRelaxedScanTest.testscannames) ... skipped 'Not implemented' testscanparm (test.data.testScan.JaguarRelaxedScanTest.testscanparm) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=5) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_scan.out: Generic relaxed potential energy surface scan unittest. *** testindices (test.data.testScan.GenericRelaxedScanTest.testindices) ... skipped 'Does not work as expected' testnumindices (test.data.testScan.GenericRelaxedScanTest.testnumindices) ... ok testoptstatus (test.data.testScan.GenericRelaxedScanTest.testoptstatus) ... skipped 'Not implemented' testscanenergies (test.data.testScan.GenericRelaxedScanTest.testscanenergies) ... skipped 'Not implemented' testscannames (test.data.testScan.GenericRelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GenericRelaxedScanTest.testscanparm) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_scan_unrelaxed.out: Generic unrelaxed potential energy surface scan unittest. *** testscanenergies (test.data.testScan.GenericUnrelaxedScanTest.testscanenergies) ... skipped 'Not implemented' testscannames (test.data.testScan.GenericUnrelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GenericUnrelaxedScanTest.testscanparm) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_scan.out: Generic relaxed potential energy surface scan unittest. *** testindices (test.data.testScan.GenericRelaxedScanTest.testindices) ... skipped 'Does not work as expected' testnumindices (test.data.testScan.GenericRelaxedScanTest.testnumindices) ... ok testoptstatus (test.data.testScan.GenericRelaxedScanTest.testoptstatus) ... skipped 'Not implemented' testscanenergies (test.data.testScan.GenericRelaxedScanTest.testscanenergies) ... skipped 'Not implemented' testscannames (test.data.testScan.GenericRelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GenericRelaxedScanTest.testscanparm) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_scan_unrelaxed.out: Generic unrelaxed potential energy surface scan unittest. *** testscanenergies (test.data.testScan.GenericUnrelaxedScanTest.testscanenergies) ... skipped 'Not implemented' testscannames (test.data.testScan.GenericUnrelaxedScanTest.testscannames) ... ok testscanparm (test.data.testScan.GenericUnrelaxedScanTest.testscanparm) ... skipped 'Not implemented' ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/dvb_sp_b.adfout: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.ADFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.ADFSPTest.testatombasis) ... skipped 'ADF parser does not extract atombasis' testatomcharges (test.data.testSP.ADFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.ADFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.ADFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.ADFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.ADFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.ADFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.ADFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.ADFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.ADFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.ADFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.ADFSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.ADFSPTest.testfornoormo) ... ok testfoverlaps (test.data.testSP.ADFSPTest.testfoverlaps) Are the dims and values of the fragment orbital overlap matrix correct? ... ok testhomos (test.data.testSP.ADFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.ADFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.ADFSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.ADFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.ADFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.ADFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.ADFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.ADFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.ADFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.ADFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.ADFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.ADFSPTest.testmoments) ... ok testnatom (test.data.testSP.ADFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.ADFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.ADFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.ADFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.ADFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.ADFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.ADFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.ADFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.ADFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 36 tests in 0.003s OK (skipped=4) *** basicADF2013.01/dvb_sp_b.adfout: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.ADFSPTest.testaooverlaps) ... /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) ok testatombasis (test.data.testSP.ADFSPTest.testatombasis) ... skipped 'ADF parser does not extract atombasis' testatomcharges (test.data.testSP.ADFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.ADFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.ADFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.ADFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.ADFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.ADFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.ADFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.ADFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.ADFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.ADFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.ADFSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.ADFSPTest.testfornoormo) ... ok testfoverlaps (test.data.testSP.ADFSPTest.testfoverlaps) Are the dims and values of the fragment orbital overlap matrix correct? ... ok testhomos (test.data.testSP.ADFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.ADFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.ADFSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.ADFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.ADFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.ADFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.ADFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.ADFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.ADFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.ADFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.ADFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.ADFSPTest.testmoments) ... ok testnatom (test.data.testSP.ADFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.ADFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.ADFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.ADFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.ADFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.ADFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.ADFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.ADFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.ADFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 36 tests in 0.005s OK (skipped=4) *** basicDALTON-2013/dvb_sp_hf.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... skipped 'To print: **INTEGRALS\n.PROPRI' testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... skipped 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now' testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=6) *** basicDALTON-2013/dvb_sp_ks.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... skipped 'To print: **INTEGRALS\n.PROPRI' testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... skipped 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now' testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=6) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_hf.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... skipped 'To print: **INTEGRALS\n.PROPRI' testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... skipped 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now' testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=6) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_ks.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... skipped 'To print: **INTEGRALS\n.PROPRI' testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... skipped 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now' testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=6) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.2/dvb_sp_modified.FChk: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... skipped 'The parser is still being developed so we skip this test' testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'Formatted checkpoint files do not have a section for atommasses' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'Formatted checkpoint files do not have an input file section' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... skipped 'Formatted Checkpoint files do not have section for legacy package version' testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... skipped 'Formatted Checkpoint files do not have section for package version' testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... skipped 'point group symmetry cannot be printed' testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... skipped 'point group symmetry cannot be printed' testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... skipped 'The parser is still being developed so we skip this test' testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... skipped 'Formatted Checkpoint files do not have a section for SCF energy' testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... skipped 'Formatted Checkpoint files do not have a section for SCF convergence' testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... skipped 'Formatted Checkpoint files do not have a section for SCF convergence' testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... skipped 'Formatted Checkpoint files do not have a section for SCF energy' testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... skipped 'Formatted checkpoint files do not have a section for symmetry' testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=14) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_sp_b.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_sp_hf.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_sp_ks.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_sp.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_sp.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_sp.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.GaussianSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GaussianSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GaussianSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GaussianSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GaussianSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GaussianSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GaussianSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GaussianSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GaussianSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GaussianSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GaussianSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GaussianSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GaussianSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GaussianSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GaussianSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GaussianSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GaussianSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GaussianSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GaussianSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GaussianSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GaussianSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GaussianSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GaussianSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GaussianSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GaussianSPTest.testmetadata_times) ... ok testmoments (test.data.testSP.GaussianSPTest.testmoments) ... skipped 'Logfile needs to be updated' testnatom (test.data.testSP.GaussianSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GaussianSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GaussianSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GaussianSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GaussianSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GaussianSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GaussianSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GaussianSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GaussianSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.GaussianSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GaussianSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GaussianSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GaussianSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GaussianSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GaussianSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GaussianSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GaussianSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GaussianSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GaussianSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GaussianSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GaussianSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GaussianSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GaussianSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GaussianSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GaussianSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GaussianSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GaussianSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GaussianSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GaussianSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GaussianSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GaussianSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GaussianSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GaussianSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GaussianSPTest.testmetadata_times) ... ok testmoments (test.data.testSP.GaussianSPTest.testmoments) ... skipped 'Logfile needs to be updated' testnatom (test.data.testSP.GaussianSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GaussianSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GaussianSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GaussianSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GaussianSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GaussianSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GaussianSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GaussianSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GaussianSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_sp_no.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.GaussianSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GaussianSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GaussianSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GaussianSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GaussianSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GaussianSPTest.testatommasses) ... ok testatomnos (test.data.testSP.GaussianSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GaussianSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GaussianSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GaussianSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GaussianSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GaussianSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GaussianSPTest.testfirstmoenergy) ... skipped 'no energies for natural orbitals' testfornoormo (test.data.testSP.GaussianSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GaussianSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GaussianSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GaussianSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GaussianSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GaussianSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GaussianSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GaussianSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GaussianSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GaussianSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GaussianSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GaussianSPTest.testmetadata_times) ... ok testmoments (test.data.testSP.GaussianSPTest.testmoments) ... skipped 'Logfile needs to be updated' testnatom (test.data.testSP.GaussianSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GaussianSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GaussianSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GaussianSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GaussianSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GaussianSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GaussianSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GaussianSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GaussianSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.Jaguar7SPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.Jaguar7SPTest.testatombasis) ... skipped 'Data file does not contain enough information. Can we make a new one?' testatomcharges (test.data.testSP.Jaguar7SPTest.testatomcharges) ... skipped 'We did not print the atomic partial charges in the unit tests for this version' testatomcoords (test.data.testSP.Jaguar7SPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.Jaguar7SPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.Jaguar7SPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.Jaguar7SPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.Jaguar7SPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.Jaguar7SPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.Jaguar7SPTest.testdimmocoeffs) ... skipped 'Data file does not contain enough information. Can we make a new one?' testdimnoccnos (test.data.testSP.Jaguar7SPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.Jaguar7SPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.Jaguar7SPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.Jaguar7SPTest.testfornoormo) ... skipped 'Data file does not contain enough information. Can we make a new one?' testhomos (test.data.testSP.Jaguar7SPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.Jaguar7SPTest.testlengthmoenergies) Is the number of evalues equal to the number of occ. MOs + 10? ... ok testmetadata_basis_set (test.data.testSP.Jaguar7SPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.Jaguar7SPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.Jaguar7SPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.Jaguar7SPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.Jaguar7SPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.Jaguar7SPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.Jaguar7SPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.Jaguar7SPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.Jaguar7SPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.Jaguar7SPTest.testmoments) ... skipped 'No dipole moments in the logfile' testnatom (test.data.testSP.Jaguar7SPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.Jaguar7SPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.Jaguar7SPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.Jaguar7SPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.Jaguar7SPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.Jaguar7SPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.Jaguar7SPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.Jaguar7SPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.Jaguar7SPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=8) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_sp_hf.out: Customized restricted single point KS unittest *** testaooverlaps (test.data.testSP.JaguarHFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.JaguarHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.JaguarHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.JaguarHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.JaguarHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.JaguarHFSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.JaguarHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.JaguarHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.JaguarHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.JaguarHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.JaguarHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.JaguarHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.JaguarHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.JaguarHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.JaguarHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.JaguarHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.JaguarHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.JaguarHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.JaguarHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.JaguarHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.JaguarHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.JaguarHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.JaguarHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.JaguarHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.JaguarHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.JaguarHFSPTest.testmoments) ... skipped 'No dipole moments in the logfile' testnatom (test.data.testSP.JaguarHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.JaguarHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.JaguarHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.JaguarHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.JaguarHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.JaguarHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.JaguarHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.JaguarHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.JaguarHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_sp_ks.out: Customized restricted single point KS unittest *** testaooverlaps (test.data.testSP.JaguarSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.JaguarSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.JaguarSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.JaguarSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.JaguarSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.JaguarSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.JaguarSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.JaguarSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.JaguarSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.JaguarSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.JaguarSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.JaguarSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.JaguarSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.JaguarSPTest.testfornoormo) ... ok testhomos (test.data.testSP.JaguarSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.JaguarSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.JaguarSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.JaguarSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.JaguarSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.JaguarSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.JaguarSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.JaguarSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.JaguarSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.JaguarSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.JaguarSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.JaguarSPTest.testmoments) ... skipped 'No dipole moments in the logfile' testnatom (test.data.testSP.JaguarSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.JaguarSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.JaguarSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.JaguarSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.JaguarSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.JaguarSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.JaguarSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.JaguarSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.JaguarSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.MolcasSPTest.testaooverlaps) ... skipped 'The parser is still being developed so we skip this test' testatombasis (test.data.testSP.MolcasSPTest.testatombasis) ... skipped 'The parser is still being developed so we skip this test' testatomcharges (test.data.testSP.MolcasSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.MolcasSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.MolcasSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.MolcasSPTest.testatommasses) ... skipped 'The parser is still being developed so we skip this test' testatomnos (test.data.testSP.MolcasSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.MolcasSPTest.testcharge_and_mult) ... skipped 'missing mult' testcoreelectrons (test.data.testSP.MolcasSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.MolcasSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.MolcasSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.MolcasSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.MolcasSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.MolcasSPTest.testfornoormo) ... ok testhomos (test.data.testSP.MolcasSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.MolcasSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.MolcasSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.MolcasSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.MolcasSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.MolcasSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.MolcasSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.MolcasSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.MolcasSPTest.testmetadata_symmetry_detected) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_symmetry_used (test.data.testSP.MolcasSPTest.testmetadata_symmetry_used) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_times (test.data.testSP.MolcasSPTest.testmetadata_times) ... skipped ' reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.MolcasSPTest.testmoments) ... skipped 'The parser is still being developed so we skip this test' testnatom (test.data.testSP.MolcasSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.MolcasSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.MolcasSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.MolcasSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.MolcasSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.MolcasSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.MolcasSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.MolcasSPTest.testsymlabels) ... skipped 'The parser is still being developed so we skip this test' testtypemoenergies (test.data.testSP.MolcasSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=11) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/dvb_sphf.out: Customized restricted single point HF unittest *** testaooverlaps (test.data.testSP.MolproSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.MolproSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.MolproSPTest.testatomcharges) ... skipped "These tests were run a long time ago and since we don't have access to Molpro 2006 anymore, we can skip this test (it is tested in 2012)" testatomcoords (test.data.testSP.MolproSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.MolproSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.MolproSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.MolproSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.MolproSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.MolproSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.MolproSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.MolproSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.MolproSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.MolproSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.MolproSPTest.testfornoormo) ... ok testhomos (test.data.testSP.MolproSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.MolproSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.MolproSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.MolproSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.MolproSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.MolproSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.MolproSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.MolproSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.MolproSPTest.testmetadata_symmetry_detected) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_symmetry_used (test.data.testSP.MolproSPTest.testmetadata_symmetry_used) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_times (test.data.testSP.MolproSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.MolproSPTest.testmoments) ... ok testnatom (test.data.testSP.MolproSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.MolproSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.MolproSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.MolproSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.MolproSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.MolproSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.MolproSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.MolproSPTest.testsymlabels) ... skipped '?' testtypemoenergies (test.data.testSP.MolproSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=7) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/dvb_sphf.out: Customized restricted single point HF unittest *** testaooverlaps (test.data.testSP.MolproSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.MolproSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.MolproSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.MolproSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.MolproSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.MolproSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.MolproSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.MolproSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.MolproSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.MolproSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.MolproSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.MolproSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.MolproSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.MolproSPTest.testfornoormo) ... ok testhomos (test.data.testSP.MolproSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.MolproSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.MolproSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.MolproSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.MolproSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.MolproSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.MolproSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.MolproSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.MolproSPTest.testmetadata_symmetry_detected) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_symmetry_used (test.data.testSP.MolproSPTest.testmetadata_symmetry_used) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_times (test.data.testSP.MolproSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.MolproSPTest.testmoments) ... ok testnatom (test.data.testSP.MolproSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.MolproSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.MolproSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.MolproSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.MolproSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.MolproSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.MolproSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.MolproSPTest.testsymlabels) ... skipped '?' testtypemoenergies (test.data.testSP.MolproSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=6) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_sp_hf.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) *** basicNWChem6.0/dvb_sp_ks.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.NWChemKSSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.NWChemKSSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.NWChemKSSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.NWChemKSSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.NWChemKSSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) ok testatommasses (test.data.testSP.NWChemKSSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.NWChemKSSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.NWChemKSSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.NWChemKSSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.NWChemKSSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.NWChemKSSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.NWChemKSSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.NWChemKSSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.NWChemKSSPTest.testfornoormo) ... ok testhomos (test.data.testSP.NWChemKSSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.NWChemKSSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.NWChemKSSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.NWChemKSSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.NWChemKSSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.NWChemKSSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.NWChemKSSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.NWChemKSSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.NWChemKSSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.NWChemKSSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.NWChemKSSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.NWChemKSSPTest.testmoments) ... ok testnatom (test.data.testSP.NWChemKSSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.NWChemKSSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.NWChemKSSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.NWChemKSSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.NWChemKSSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.NWChemKSSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.NWChemKSSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.NWChemKSSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.NWChemKSSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.005s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_sp_hf.out: None *** testaooverlaps (test.data.testSP.GenericHFSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.GenericHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericHFSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.GenericHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericHFSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.GenericHFSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.004s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_sp_ks.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.NWChemKSSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.NWChemKSSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.NWChemKSSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.NWChemKSSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.NWChemKSSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.NWChemKSSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.NWChemKSSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.NWChemKSSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.NWChemKSSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.NWChemKSSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.NWChemKSSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.NWChemKSSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.NWChemKSSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.NWChemKSSPTest.testfornoormo) ... ok testhomos (test.data.testSP.NWChemKSSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.NWChemKSSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.NWChemKSSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.NWChemKSSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.NWChemKSSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.NWChemKSSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.NWChemKSSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.NWChemKSSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.NWChemKSSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.NWChemKSSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.NWChemKSSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.NWChemKSSPTest.testmoments) ... ok testnatom (test.data.testSP.NWChemKSSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.NWChemKSSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.NWChemKSSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.NWChemKSSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.NWChemKSSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.NWChemKSSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.NWChemKSSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.NWChemKSSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.NWChemKSSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.OrcaSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.OrcaSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.OrcaSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.OrcaSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.OrcaSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.OrcaSPTest.testatommasses) ... ok testatomnos (test.data.testSP.OrcaSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.OrcaSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.OrcaSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.OrcaSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.OrcaSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.OrcaSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.OrcaSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.OrcaSPTest.testfornoormo) ... ok testhomos (test.data.testSP.OrcaSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.OrcaSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.OrcaSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.OrcaSPTest.testmetadata_input_file) ... ok testmetadata_legacy_package_version (test.data.testSP.OrcaSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.OrcaSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.OrcaSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.OrcaSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.OrcaSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.OrcaSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.OrcaSPTest.testmetadata_times) ... skipped 'reading cpu not implemented for this parser, wall time not available' testmoments (test.data.testSP.OrcaSPTest.testmoments) ... ok testnatom (test.data.testSP.OrcaSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.OrcaSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.OrcaSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.OrcaSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.OrcaSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.OrcaSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.OrcaSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.OrcaSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.OrcaSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.OrcaSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.OrcaSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.OrcaSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.OrcaSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.OrcaSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.OrcaSPTest.testatommasses) ... ok testatomnos (test.data.testSP.OrcaSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.OrcaSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.OrcaSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.OrcaSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.OrcaSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.OrcaSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.OrcaSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.OrcaSPTest.testfornoormo) ... ok testhomos (test.data.testSP.OrcaSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.OrcaSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.OrcaSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.OrcaSPTest.testmetadata_input_file) ... ok testmetadata_legacy_package_version (test.data.testSP.OrcaSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.OrcaSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.OrcaSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.OrcaSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.OrcaSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.OrcaSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.OrcaSPTest.testmetadata_times) ... skipped 'reading cpu not implemented for this parser, wall time not available' testmoments (test.data.testSP.OrcaSPTest.testmoments) ... ok testnatom (test.data.testSP.OrcaSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.OrcaSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.OrcaSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.OrcaSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.OrcaSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.OrcaSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.OrcaSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.OrcaSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.OrcaSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_sp.out: Customized restricted single point unittest *** testaooverlaps (test.data.testSP.OrcaSPTest.testaooverlaps) ... ok testatombasis (test.data.testSP.OrcaSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.OrcaSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.OrcaSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.OrcaSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.OrcaSPTest.testatommasses) ... ok testatomnos (test.data.testSP.OrcaSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.OrcaSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.OrcaSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.OrcaSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.OrcaSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.OrcaSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.OrcaSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.OrcaSPTest.testfornoormo) ... ok testhomos (test.data.testSP.OrcaSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.OrcaSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.OrcaSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.OrcaSPTest.testmetadata_input_file) ... ok testmetadata_legacy_package_version (test.data.testSP.OrcaSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.OrcaSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.OrcaSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.OrcaSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.OrcaSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.OrcaSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.OrcaSPTest.testmetadata_times) ... skipped 'reading cpu not implemented for this parser, wall time not available' testmoments (test.data.testSP.OrcaSPTest.testmoments) ... ok testnatom (test.data.testSP.OrcaSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.OrcaSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.OrcaSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.OrcaSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.OrcaSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.OrcaSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.OrcaSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.OrcaSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.OrcaSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_rhf.out: Customized restricted single point HF unittest *** testaooverlaps (test.data.testSP.PsiHFSPTest.testaooverlaps) ... skipped 'Psi4 does not currently have the option to print the overlap matrix' testatombasis (test.data.testSP.PsiHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.PsiHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.PsiHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.PsiHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.PsiHFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.PsiHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.PsiHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.PsiHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.PsiHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.PsiHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.PsiHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.PsiHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.PsiHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.PsiHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.PsiHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.PsiHFSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.PsiHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.PsiHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.PsiHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.PsiHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.PsiHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.PsiHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.PsiHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.PsiHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.PsiHFSPTest.testmoments) ... ok testnatom (test.data.testSP.PsiHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.PsiHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.PsiHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.PsiHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.PsiHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.PsiHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.PsiHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.PsiHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.PsiHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_rks.out: Customized restricted single point KS unittest *** testaooverlaps (test.data.testSP.PsiSPTest.testaooverlaps) ... skipped 'Psi4 does not currently have the option to print the overlap matrix' testatombasis (test.data.testSP.PsiSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.PsiSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.PsiSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.PsiSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.PsiSPTest.testatommasses) ... ok testatomnos (test.data.testSP.PsiSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.PsiSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.PsiSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.PsiSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.PsiSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.PsiSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.PsiSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.PsiSPTest.testfornoormo) ... ok testhomos (test.data.testSP.PsiSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.PsiSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.PsiSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.PsiSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.PsiSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.PsiSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.PsiSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.PsiSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.PsiSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.PsiSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.PsiSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.PsiSPTest.testmoments) ... ok testnatom (test.data.testSP.PsiSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.PsiSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.PsiSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.PsiSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.PsiSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.PsiSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.PsiSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.PsiSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.PsiSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_rhf.out: Customized restricted single point HF unittest *** testaooverlaps (test.data.testSP.PsiHFSPTest.testaooverlaps) ... skipped 'Psi4 does not currently have the option to print the overlap matrix' testatombasis (test.data.testSP.PsiHFSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.PsiHFSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.PsiHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.PsiHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.PsiHFSPTest.testatommasses) ... ok testatomnos (test.data.testSP.PsiHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.PsiHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.PsiHFSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.PsiHFSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.PsiHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.PsiHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.PsiHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.PsiHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.PsiHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.PsiHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.PsiHFSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.PsiHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.PsiHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.PsiHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.PsiHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.PsiHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.PsiHFSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.PsiHFSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.PsiHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.PsiHFSPTest.testmoments) ... ok testnatom (test.data.testSP.PsiHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.PsiHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.PsiHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.PsiHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.PsiHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.PsiHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.PsiHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.PsiHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.PsiHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_rks.out: Customized restricted single point KS unittest *** testaooverlaps (test.data.testSP.PsiSPTest.testaooverlaps) ... skipped 'Psi4 does not currently have the option to print the overlap matrix' testatombasis (test.data.testSP.PsiSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.PsiSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.PsiSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.PsiSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.PsiSPTest.testatommasses) ... ok testatomnos (test.data.testSP.PsiSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.PsiSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.PsiSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.PsiSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.PsiSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.PsiSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.PsiSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.PsiSPTest.testfornoormo) ... ok testhomos (test.data.testSP.PsiSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.PsiSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.PsiSPTest.testmetadata_basis_set) ... skipped 'reading basis set names is not implemented' testmetadata_input_file (test.data.testSP.PsiSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.PsiSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.PsiSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.PsiSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.PsiSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.PsiSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.PsiSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.PsiSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.PsiSPTest.testmoments) ... ok testnatom (test.data.testSP.PsiSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.PsiSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.PsiSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.PsiSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.PsiSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.PsiSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.PsiSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.PsiSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.PsiSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=4) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_sp.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... skipped 'QChem cannot print the overlap matrix' testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... ok testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_sp.out: Generic restricted single point unittest *** testaooverlaps (test.data.testSP.GenericSPTest.testaooverlaps) ... skipped 'QChem cannot print the overlap matrix' testatombasis (test.data.testSP.GenericSPTest.testatombasis) ... ok testatomcharges (test.data.testSP.GenericSPTest.testatomcharges) ... ok testatomcoords (test.data.testSP.GenericSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.GenericSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.GenericSPTest.testatommasses) ... skipped 'atommasses not implemented yet' testatomnos (test.data.testSP.GenericSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.GenericSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.GenericSPTest.testcoreelectrons) ... ok testdimmocoeffs (test.data.testSP.GenericSPTest.testdimmocoeffs) ... ok testdimnoccnos (test.data.testSP.GenericSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.GenericSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.GenericSPTest.testfirstmoenergy) ... ok testfornoormo (test.data.testSP.GenericSPTest.testfornoormo) ... ok testhomos (test.data.testSP.GenericSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.GenericSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.GenericSPTest.testmetadata_basis_set) ... ok testmetadata_input_file (test.data.testSP.GenericSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.GenericSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.GenericSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.GenericSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.GenericSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.GenericSPTest.testmetadata_symmetry_detected) ... ok testmetadata_symmetry_used (test.data.testSP.GenericSPTest.testmetadata_symmetry_used) ... ok testmetadata_times (test.data.testSP.GenericSPTest.testmetadata_times) ... ok testmoments (test.data.testSP.GenericSPTest.testmoments) ... ok testnatom (test.data.testSP.GenericSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.GenericSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.GenericSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.GenericSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.GenericSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.GenericSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.GenericSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.GenericSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.GenericSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole5.9/dvb_sp_symm/mos,dvb_sp_symm/basis,dvb_sp_symm/control,dvb_sp_symm/dscf.out,dvb_sp_symm/coord: Customized restricted single point KS unittest *** testaooverlaps (test.data.testSP.TurbomoleSPTest.testaooverlaps) ... skipped 'The parser is still being developed so we skip this test' testatombasis (test.data.testSP.TurbomoleSPTest.testatombasis) ... skipped 'The parser is still being developed so we skip this test' testatomcharges (test.data.testSP.TurbomoleSPTest.testatomcharges) ... skipped 'The parser is still being developed so we skip this test' testatomcoords (test.data.testSP.TurbomoleSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.TurbomoleSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.TurbomoleSPTest.testatommasses) ... skipped 'The parser is still being developed so we skip this test' testatomnos (test.data.testSP.TurbomoleSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.TurbomoleSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.TurbomoleSPTest.testcoreelectrons) ... skipped 'The parser is still being developed so we skip this test' testdimmocoeffs (test.data.testSP.TurbomoleSPTest.testdimmocoeffs) ... skipped 'Use of symmetry has reduced the number of mo coeffs' testdimnoccnos (test.data.testSP.TurbomoleSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.TurbomoleSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.TurbomoleSPTest.testfirstmoenergy) ... skipped 'delta of 7.4, everything else ok' testfornoormo (test.data.testSP.TurbomoleSPTest.testfornoormo) ... ok testhomos (test.data.testSP.TurbomoleSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.TurbomoleSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.TurbomoleSPTest.testmetadata_basis_set) Does metadata have expected keys and values? ... ok testmetadata_input_file (test.data.testSP.TurbomoleSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.TurbomoleSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.TurbomoleSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.TurbomoleSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.TurbomoleSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.TurbomoleSPTest.testmetadata_symmetry_detected) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_symmetry_used (test.data.testSP.TurbomoleSPTest.testmetadata_symmetry_used) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_times (test.data.testSP.TurbomoleSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.TurbomoleSPTest.testmoments) ... ok testnatom (test.data.testSP.TurbomoleSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.TurbomoleSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.TurbomoleSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.TurbomoleSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.TurbomoleSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.TurbomoleSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.TurbomoleSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.TurbomoleSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.TurbomoleSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=11) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.5/dvb_sp/basis,dvb_sp/control,dvb_sp/mos,dvb_sp/dscf.out,dvb_sp/coord: Customized restricted single point HF unittest *** testaooverlaps (test.data.testSP.TurbomoleHFSPTest.testaooverlaps) ... skipped 'The parser is still being developed so we skip this test' testatombasis (test.data.testSP.TurbomoleHFSPTest.testatombasis) ... skipped 'The parser is still being developed so we skip this test' testatomcharges (test.data.testSP.TurbomoleHFSPTest.testatomcharges) ... skipped 'The parser is still being developed so we skip this test' testatomcoords (test.data.testSP.TurbomoleHFSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomcoords_units (test.data.testSP.TurbomoleHFSPTest.testatomcoords_units) Are atomcoords consistent with Angstroms? ... ok testatommasses (test.data.testSP.TurbomoleHFSPTest.testatommasses) ... skipped 'The parser is still being developed so we skip this test' testatomnos (test.data.testSP.TurbomoleHFSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSP.TurbomoleHFSPTest.testcharge_and_mult) ... ok testcoreelectrons (test.data.testSP.TurbomoleHFSPTest.testcoreelectrons) ... skipped 'The parser is still being developed so we skip this test' testdimmocoeffs (test.data.testSP.TurbomoleHFSPTest.testdimmocoeffs) ... skipped 'Use of symmetry has reduced the number of mo coeffs' testdimnoccnos (test.data.testSP.TurbomoleHFSPTest.testdimnoccnos) Is the length of nooccnos equal to nmo? ... ok testdimnocoeffs (test.data.testSP.TurbomoleHFSPTest.testdimnocoeffs) Are the dimensions of nocoeffs equal to nmo x nmo? ... ok testfirstmoenergy (test.data.testSP.TurbomoleHFSPTest.testfirstmoenergy) Is the lowest energy molecular orbital within the target? ... ok testfornoormo (test.data.testSP.TurbomoleHFSPTest.testfornoormo) ... ok testhomos (test.data.testSP.TurbomoleHFSPTest.testhomos) Is the index of the HOMO equal to 34? ... ok testlengthmoenergies (test.data.testSP.TurbomoleHFSPTest.testlengthmoenergies) Is the number of evalues equal to nmo? ... ok testmetadata_basis_set (test.data.testSP.TurbomoleHFSPTest.testmetadata_basis_set) Does metadata have expected keys and values? ... ok testmetadata_input_file (test.data.testSP.TurbomoleHFSPTest.testmetadata_input_file) ... skipped 'reading input file contents and name is not implemented' testmetadata_legacy_package_version (test.data.testSP.TurbomoleHFSPTest.testmetadata_legacy_package_version) ... ok testmetadata_methods (test.data.testSP.TurbomoleHFSPTest.testmetadata_methods) Does metadata have expected keys and values? ... ok testmetadata_package (test.data.testSP.TurbomoleHFSPTest.testmetadata_package) Does metadata have expected keys and values? ... ok testmetadata_package_version (test.data.testSP.TurbomoleHFSPTest.testmetadata_package_version) ... ok testmetadata_symmetry_detected (test.data.testSP.TurbomoleHFSPTest.testmetadata_symmetry_detected) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_symmetry_used (test.data.testSP.TurbomoleHFSPTest.testmetadata_symmetry_used) ... skipped 'reading point group symmetry and name is not implemented' testmetadata_times (test.data.testSP.TurbomoleHFSPTest.testmetadata_times) ... skipped 'reading cpu/wall time is not implemented for this parser' testmoments (test.data.testSP.TurbomoleHFSPTest.testmoments) ... ok testnatom (test.data.testSP.TurbomoleHFSPTest.testnatom) Is the number of atoms equal to 20? ... ok testnbasis (test.data.testSP.TurbomoleHFSPTest.testnbasis) Is the number of basis set functions correct? ... ok testoptdone (test.data.testSP.TurbomoleHFSPTest.testoptdone) There should be no optdone attribute set. ... ok testscfenergy (test.data.testSP.TurbomoleHFSPTest.testscfenergy) ... ok testscftargetdim (test.data.testSP.TurbomoleHFSPTest.testscftargetdim) ... ok testscftargets (test.data.testSP.TurbomoleHFSPTest.testscftargets) ... ok testscfvaluetype (test.data.testSP.TurbomoleHFSPTest.testscfvaluetype) ... ok testsymlabels (test.data.testSP.TurbomoleHFSPTest.testsymlabels) ... ok testtypemoenergies (test.data.testSP.TurbomoleHFSPTest.testtypemoenergies) Is moenergies a list containing one numpy array? ... ok ---------------------------------------------------------------------- Ran 35 tests in 0.003s OK (skipped=10) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2018/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.1/dvb_dispersion_bp86_d3zero.out: Customized single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.FireflyDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.8/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_dispersion_bp86_d3zero.out: Generic single-geometry dispersion correction unittest *** testdispersionenergies (test.data.testSP.GenericDispersionTest.testdispersionenergies) Is the dispersion energy parsed correctly? ... ok ---------------------------------------------------------------------- Ran 1 test in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/dvb_un_sp.adfout: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2013.01/dvb_un_sp.adfout: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_sp_un_hf.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_sp_un_ks.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_un_hf.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_sp_un_ks.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... skipped 'mocoeffs not implemented yet' testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... skipped 'mocoeffs not implemented yet' testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.2/dvb_sp_un_modified.FChk: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped 'Fchk files do not have a section for symmetry' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_un_sp_b.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.GamessUK70SPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GamessUK70SPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GamessUK70SPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GamessUK70SPunTest.testdimmocoeffs) Are the dimensions of mocoeffs equal to 2 x (homos+6) x nbasis? ... ok testdimnsoccnos (test.data.testSPun.GamessUK70SPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GamessUK70SPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GamessUK70SPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GamessUK70SPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GamessUK70SPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GamessUK70SPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GamessUK70SPunTest.testnatom) Is the number of atoms equal to 20? ... ok testnooccnos (test.data.testSPun.GamessUK70SPunTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok ---------------------------------------------------------------------- Ran 12 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_un_sp_hf.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.GamessUK80SPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GamessUK80SPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GamessUK80SPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GamessUK80SPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GamessUK80SPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GamessUK80SPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GamessUK80SPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GamessUK80SPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GamessUK80SPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GamessUK80SPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GamessUK80SPunTest.testnatom) Is the number of atoms equal to 20? ... ok testnooccnos (test.data.testSPun.GamessUK80SPunTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok ---------------------------------------------------------------------- Ran 12 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_un_sp_ks.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.GamessUK80SPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GamessUK80SPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GamessUK80SPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GamessUK80SPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GamessUK80SPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GamessUK80SPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GamessUK80SPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GamessUK80SPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GamessUK80SPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GamessUK80SPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GamessUK80SPunTest.testnatom) Is the number of atoms equal to 20? ... ok testnooccnos (test.data.testSPun.GamessUK80SPunTest.testnooccnos) Are natural orbital occupation numbers the right size? ... ok ---------------------------------------------------------------------- Ran 12 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_un_sp.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_un_sp.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_un_sp.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_un_sp_b.log: Customized unrestricted single point unittest *** testatomcharges (test.data.testSPun.GaussianSPunTest.testatomcharges) Are atomcharges (at least Mulliken) consistent with natom and sum to one? ... ok testatomcoords (test.data.testSPun.GaussianSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GaussianSPunTest.testatomnos) Does atomnos have the right dimension (20)? ... ok testatomspins (test.data.testSPun.GaussianSPunTest.testatomspins) ... ok testcharge_and_mult (test.data.testSPun.GaussianSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GaussianSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GaussianSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GaussianSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GaussianSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GaussianSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GaussianSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GaussianSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GaussianSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 13 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_un_sp_b.log: Customized unrestricted single point unittest *** testatomcharges (test.data.testSPun.GaussianSPunTest.testatomcharges) Are atomcharges (at least Mulliken) consistent with natom and sum to one? ... ok testatomcoords (test.data.testSPun.GaussianSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GaussianSPunTest.testatomnos) Does atomnos have the right dimension (20)? ... ok testatomspins (test.data.testSPun.GaussianSPunTest.testatomspins) ... ok testcharge_and_mult (test.data.testSPun.GaussianSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GaussianSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GaussianSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GaussianSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GaussianSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GaussianSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GaussianSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GaussianSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GaussianSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 13 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_un_sp_nso.log: Customized unrestricted single point unittest *** testatomcharges (test.data.testSPun.GaussianSPunTest.testatomcharges) Are atomcharges (at least Mulliken) consistent with natom and sum to one? ... ok testatomcoords (test.data.testSPun.GaussianSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GaussianSPunTest.testatomnos) Does atomnos have the right dimension (20)? ... ok testatomspins (test.data.testSPun.GaussianSPunTest.testatomspins) ... ok testcharge_and_mult (test.data.testSPun.GaussianSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GaussianSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GaussianSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GaussianSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GaussianSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GaussianSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GaussianSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GaussianSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GaussianSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 13 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/dvb_un_sp.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.JaguarSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.JaguarSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.JaguarSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.JaguarSPunTest.testdimmocoeffs) ... skipped 'Data file does not contain enough information' testdimnsoccnos (test.data.testSPun.JaguarSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.JaguarSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.JaguarSPunTest.testfornsoormo) ... skipped 'Data file does not contain enough information' testhomos (test.data.testSPun.JaguarSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.JaguarSPunTest.testmoenergies) Are the dims of the moenergies equal to 2 x homos+11? ... ok testmosyms (test.data.testSPun.JaguarSPunTest.testmosyms) Are the dims of the mosyms equals to 2 x nmo? ... ok testnatom (test.data.testSPun.JaguarSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_un_sp_hf.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.JaguarSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.JaguarSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.JaguarSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.JaguarSPunTest.testdimmocoeffs) ... skipped 'Data file does not contain enough information' testdimnsoccnos (test.data.testSPun.JaguarSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.JaguarSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.JaguarSPunTest.testfornsoormo) ... skipped 'Data file does not contain enough information' testhomos (test.data.testSPun.JaguarSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.JaguarSPunTest.testmoenergies) Are the dims of the moenergies equal to 2 x homos+11? ... ok testmosyms (test.data.testSPun.JaguarSPunTest.testmosyms) Are the dims of the mosyms equals to 2 x nmo? ... ok testnatom (test.data.testSPun.JaguarSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_un_sp_ks.out: Customized unrestricted single point unittest *** testatomcoords (test.data.testSPun.JaguarSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.JaguarSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.JaguarSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.JaguarSPunTest.testdimmocoeffs) ... skipped 'Data file does not contain enough information' testdimnsoccnos (test.data.testSPun.JaguarSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.JaguarSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.JaguarSPunTest.testfornsoormo) ... skipped 'Data file does not contain enough information' testhomos (test.data.testSPun.JaguarSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.JaguarSPunTest.testmoenergies) Are the dims of the moenergies equal to 2 x homos+11? ... ok testmosyms (test.data.testSPun.JaguarSPunTest.testmosyms) Are the dims of the mosyms equals to 2 x nmo? ... ok testnatom (test.data.testSPun.JaguarSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... skipped 'The parser is still being developed so we skip this test' testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped 'The parser is still being developed so we skip this test' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/dvb_sphf_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped '?' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/dvb_sphf_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped '?' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.0/dvb_un_sp_ks.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem6.5/dvb_un_sp_ks.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped 'ORCA has no support for symmetry yet' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped 'ORCA has no support for symmetry yet' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... skipped 'ORCA has no support for symmetry yet' testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_rohf.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_uhf.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_sp_uks.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_rohf.out: Customized restricted open-shell single point unittest *** testatomcoords (test.data.testSPun.GenericROSPTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericROSPTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericROSPTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericROSPTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericROSPTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericROSPTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericROSPTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericROSPTest.testhomos) ... ok testmoenergies (test.data.testSPun.GenericROSPTest.testmoenergies) ... ok testmosyms (test.data.testSPun.GenericROSPTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericROSPTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_uhf.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_sp_uks.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_sp_un.out: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole5.9/dvb_un_sp/alpha,dvb_un_sp/beta,dvb_un_sp/basis,dvb_un_sp/control,dvb_un_sp/dscf.out,dvb_un_sp/coord,dvb_un_sp/gradient: Generic unrestricted single point unittest *** testatomcoords (test.data.testSPun.GenericSPunTest.testatomcoords) Are the dimensions of atomcoords 1 x natom x 3? ... ok testatomnos (test.data.testSPun.GenericSPunTest.testatomnos) Are the atomnos correct? ... ok testcharge_and_mult (test.data.testSPun.GenericSPunTest.testcharge_and_mult) ... ok testdimmocoeffs (test.data.testSPun.GenericSPunTest.testdimmocoeffs) ... ok testdimnsoccnos (test.data.testSPun.GenericSPunTest.testdimnsoccnos) Are the dimensions of nsooccnos equal to 2 x nmo? ... ok testdimnsocoeffs (test.data.testSPun.GenericSPunTest.testdimnsocoeffs) Are the dimensions of nsocoeffs equal to 2 x nmo x nmo? ... ok testfornsoormo (test.data.testSPun.GenericSPunTest.testfornsoormo) ... ok testhomos (test.data.testSPun.GenericSPunTest.testhomos) Are the homos correct? ... ok testmoenergies (test.data.testSPun.GenericSPunTest.testmoenergies) Are the dims of the moenergies equals to 2 x nmo? ... ok testmosyms (test.data.testSPun.GenericSPunTest.testmosyms) ... ok testnatom (test.data.testSPun.GenericSPunTest.testnatom) Is the number of atoms equal to 20? ... ok ---------------------------------------------------------------------- Ran 11 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/dvb_td.adfout: Customized time-dependent DFT unittest *** testenergies (test.data.testTD.ADFTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.ADFTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.ADFTDDFTTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.ADFTDDFTTest.testsecs) Is the sum of etsecs close to 1? ... ok testsecs_transition (test.data.testTD.ADFTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.ADFTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2013.01/dvb_td.adfout: Customized time-dependent DFT unittest *** testenergies (test.data.testTD.ADFTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.ADFTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.ADFTDDFTTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.ADFTDDFTTest.testsecs) Is the sum of etsecs close to 1? ... ok testsecs_transition (test.data.testTD.ADFTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.ADFTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.DALTONTDTest.testenergies) ... ok testoscs (test.data.testTD.DALTONTDTest.testoscs) ... ok testrotatsnumber (test.data.testTD.DALTONTDTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.DALTONTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.DALTONTDTest.testsecs_transition) ... skipped 'This is true for calculations without symmetry, but not with?' testsymsnumber (test.data.testTD.DALTONTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.DALTONTDTest.testenergies) ... ok testoscs (test.data.testTD.DALTONTDTest.testoscs) ... ok testrotatsnumber (test.data.testTD.DALTONTDTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.DALTONTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.DALTONTDTest.testsecs_transition) ... skipped 'This is true for calculations without symmetry, but not with?' testsymsnumber (test.data.testTD.DALTONTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_td.fchk: Generic time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GenericTDTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GenericTDTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDTest.testsecs) ... skipped 'The parser is still being developed so we skip this test' testsecs_transition (test.data.testTD.GenericTDTest.testsecs_transition) ... skipped 'This is true for calculations without symmetry, but not with?' testsymsnumber (test.data.testTD.GenericTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_td.out: Generic time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GenericTDTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GenericTDTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.GenericTDTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GenericTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_td_trplet.out: Generic time-dependent HF/DFT (triplet) unittest *** testenergies (test.data.testTD.GenericTDDFTtrpTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDDFTtrpTest.testoscs) Triplet excitations should be disallowed. ... ok testrotatsnumber (test.data.testTD.GenericTDDFTtrpTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDDFTtrpTest.testsecs) ... ok testsecs_transition (test.data.testTD.GenericTDDFTtrpTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GenericTDDFTtrpTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GAMESSUSTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.GAMESSUSTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GAMESSUSTDDFTTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GAMESSUSTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.GAMESSUSTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GAMESSUSTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GAMESSUSTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.GAMESSUSTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GAMESSUSTDDFTTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GAMESSUSTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.GAMESSUSTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GAMESSUSTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_td_trplet.out: Generic time-dependent HF/DFT (triplet) unittest *** testenergies (test.data.testTD.GenericTDDFTtrpTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDDFTtrpTest.testoscs) Triplet excitations should be disallowed. ... ok testrotatsnumber (test.data.testTD.GenericTDDFTtrpTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDDFTtrpTest.testsecs) ... ok testsecs_transition (test.data.testTD.GenericTDDFTtrpTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GenericTDDFTtrpTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_td_trplet.out: Generic time-dependent HF/DFT (triplet) unittest *** testenergies (test.data.testTD.GenericTDDFTtrpTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDDFTtrpTest.testoscs) Triplet excitations should be disallowed. ... ok testrotatsnumber (test.data.testTD.GenericTDDFTtrpTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDDFTtrpTest.testsecs) ... ok testsecs_transition (test.data.testTD.GenericTDDFTtrpTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GenericTDDFTtrpTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GaussianTDDFTTest.testenergies) ... ok testetdipsshape (test.data.testTD.GaussianTDDFTTest.testetdipsshape) Is the shape of etdips correct? ... ok testetmagdipsshape (test.data.testTD.GaussianTDDFTTest.testetmagdipsshape) Is the shape of etmagdips correct? ... ok testetveldipsshape (test.data.testTD.GaussianTDDFTTest.testetveldipsshape) Is the shape of etveldips correct? ... ok testoscs (test.data.testTD.GaussianTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GaussianTDDFTTest.testrotatsnumber) Is the length of etrotats correct? ... ok testsecs (test.data.testTD.GaussianTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.GaussianTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GaussianTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 9 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GaussianTDDFTTest.testenergies) ... ok testetdipsshape (test.data.testTD.GaussianTDDFTTest.testetdipsshape) Is the shape of etdips correct? ... ok testetmagdipsshape (test.data.testTD.GaussianTDDFTTest.testetmagdipsshape) Is the shape of etmagdips correct? ... ok testetveldipsshape (test.data.testTD.GaussianTDDFTTest.testetveldipsshape) Is the shape of etveldips correct? ... ok testoscs (test.data.testTD.GaussianTDDFTTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GaussianTDDFTTest.testrotatsnumber) Is the length of etrotats correct? ... ok testsecs (test.data.testTD.GaussianTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.GaussianTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GaussianTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 9 tests in 0.000s OK *** basicJaguar8.3/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.JaguarTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.JaguarTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.JaguarTDDFTTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.JaguarTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.JaguarTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.JaguarTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem7.0/dvb_td.out: Generic time-dependent HF/DFT unittest *** testenergies (test.data.testTD.GenericTDTest.testenergies) ... ok testoscs (test.data.testTD.GenericTDTest.testoscs) ... ok testrotatsnumber (test.data.testTD.GenericTDTest.testrotatsnumber) ... skipped 'etrotats are not yet implemented' testsecs (test.data.testTD.GenericTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.GenericTDTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.GenericTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.OrcaTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.OrcaTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaTDDFTTest.testrotatsnumber) ... ok testsecs (test.data.testTD.OrcaTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.OrcaTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.OrcaTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.OrcaTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.OrcaTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaTDDFTTest.testrotatsnumber) ... ok testsecs (test.data.testTD.OrcaTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.OrcaTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.OrcaTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.OrcaTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.OrcaTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaTDDFTTest.testrotatsnumber) ... ok testsecs (test.data.testTD.OrcaTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.OrcaTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.OrcaTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_rocis.out: Customized test for ROCIS *** testTransprop (test.data.testTD.OrcaROCISTest.testTransprop) Check the number of spectra parsed ... ok testenergies (test.data.testTD.OrcaROCISTest.testenergies) ... ok testoscs (test.data.testTD.OrcaROCISTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaROCISTest.testrotatsnumber) ROCIS does not calculate rotatory strengths ... ok testsecs (test.data.testTD.OrcaROCISTest.testsecs) ROCIS does not form singly excited configurations (secs) ... ok testsecs_transition (test.data.testTD.OrcaROCISTest.testsecs_transition) ROCIS does not form singly excited configurations (secs) ... ok testsymsnumber (test.data.testTD.OrcaROCISTest.testsymsnumber) ORCA ROCIS has no symmetry ... ok ---------------------------------------------------------------------- Ran 7 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_rocis.out: Customized test for ROCIS *** testTransprop (test.data.testTD.OrcaROCISTest.testTransprop) Check the number of spectra parsed ... ok testenergies (test.data.testTD.OrcaROCISTest.testenergies) ... ok testoscs (test.data.testTD.OrcaROCISTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaROCISTest.testrotatsnumber) ROCIS does not calculate rotatory strengths ... ok testsecs (test.data.testTD.OrcaROCISTest.testsecs) ROCIS does not form singly excited configurations (secs) ... ok testsecs_transition (test.data.testTD.OrcaROCISTest.testsecs_transition) ROCIS does not form singly excited configurations (secs) ... ok testsymsnumber (test.data.testTD.OrcaROCISTest.testsymsnumber) ORCA ROCIS has no symmetry ... ok ---------------------------------------------------------------------- Ran 7 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_rocis.out: Customized test for ROCIS *** testTransprop (test.data.testTD.OrcaROCISTest.testTransprop) Check the number of spectra parsed ... ok testenergies (test.data.testTD.OrcaROCISTest.testenergies) ... ok testoscs (test.data.testTD.OrcaROCISTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.OrcaROCISTest.testrotatsnumber) ROCIS does not calculate rotatory strengths ... ok testsecs (test.data.testTD.OrcaROCISTest.testsecs) ROCIS does not form singly excited configurations (secs) ... ok testsecs_transition (test.data.testTD.OrcaROCISTest.testsecs_transition) ROCIS does not form singly excited configurations (secs) ... ok testsymsnumber (test.data.testTD.OrcaROCISTest.testsymsnumber) ORCA ROCIS has no symmetry ... ok ---------------------------------------------------------------------- Ran 7 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.QChemTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.QChemTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.QChemTDDFTTest.testrotatsnumber) ... skipped 'Q-Chem cannot calculate rotatory strengths' testsecs (test.data.testTD.QChemTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.QChemTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.QChemTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_td.out: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.QChemTDDFTTest.testenergies) ... ok testoscs (test.data.testTD.QChemTDDFTTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.QChemTDDFTTest.testrotatsnumber) ... skipped 'Q-Chem cannot calculate rotatory strengths' testsecs (test.data.testTD.QChemTDDFTTest.testsecs) ... ok testsecs_transition (test.data.testTD.QChemTDDFTTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.QChemTDDFTTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_TD/basis,CO_TD/control,CO_TD/mos,CO_TD/dscf.out,CO_TD/escf.out,CO_TD/coord: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.TurbomoleTDTest.testenergies) ... ok testoscs (test.data.testTD.TurbomoleTDTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.TurbomoleTDTest.testrotatsnumber) ... ok testsecs (test.data.testTD.TurbomoleTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.TurbomoleTDTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.TurbomoleTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_TD_trip/basis,CO_TD_trip/control,CO_TD_trip/mos,CO_TD_trip/dscf.out,CO_TD_trip/escf.out,CO_TD_trip/coord: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.TurbomoleTDTripTest.testenergies) ... ok testoscs (test.data.testTD.TurbomoleTDTripTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.TurbomoleTDTripTest.testrotatsnumber) ... ok testsecs (test.data.testTD.TurbomoleTDTripTest.testsecs) ... ok testsecs_transition (test.data.testTD.TurbomoleTDTripTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.TurbomoleTDTripTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_cc2_TD/basis,CO_cc2_TD/control,CO_cc2_TD/mos,CO_cc2_TD/dscf.out,CO_cc2_TD/ricc2.out,CO_cc2_TD/coord: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.TurbomoleTDTest.testenergies) ... ok testoscs (test.data.testTD.TurbomoleTDTest.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.TurbomoleTDTest.testrotatsnumber) ... skipped 'Rotatory strengths are not currently available for ricc2' testsecs (test.data.testTD.TurbomoleTDTest.testsecs) ... ok testsecs_transition (test.data.testTD.TurbomoleTDTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.TurbomoleTDTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_adc2_TD/basis,CO_adc2_TD/control,CO_adc2_TD/mos,CO_adc2_TD/CO.log,CO_adc2_TD/coord: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.TurbomoleTDADC2Test.testenergies) ... ok testoscs (test.data.testTD.TurbomoleTDADC2Test.testoscs) Is the maximum of etoscs in the right range? ... ok testrotatsnumber (test.data.testTD.TurbomoleTDADC2Test.testrotatsnumber) ... skipped 'Rotatory strengths are not currently available for ricc2' testsecs (test.data.testTD.TurbomoleTDADC2Test.testsecs) ... ok testsecs_transition (test.data.testTD.TurbomoleTDADC2Test.testsecs_transition) ... ok testsymsnumber (test.data.testTD.TurbomoleTDADC2Test.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_cc2_TD_trip/basis,CO_cc2_TD_trip/control,CO_cc2_TD_trip/mos,CO_cc2_TD_trip/dscf.out,CO_cc2_TD_trip/ricc2.out,CO_cc2_TD_trip/coord: Customized time-dependent HF/DFT unittest *** testenergies (test.data.testTD.TurbomoleTDCC2TripTest.testenergies) Is the l_max reasonable? ... ok testoscs (test.data.testTD.TurbomoleTDCC2TripTest.testoscs) ... skipped "Oscillator strengths are not available for triplets with Turbomole's ricc2" testrotatsnumber (test.data.testTD.TurbomoleTDCC2TripTest.testrotatsnumber) ... skipped 'Rotatory strengths are not currently available for ricc2' testsecs (test.data.testTD.TurbomoleTDCC2TripTest.testsecs) ... ok testsecs_transition (test.data.testTD.TurbomoleTDCC2TripTest.testsecs_transition) ... ok testsymsnumber (test.data.testTD.TurbomoleTDCC2TripTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/CO_TD_delta.log: Generic time-dependent unrestricted HF/DFT unittest *** testenergiesnumber (test.data.testTDun.GenericTDunTest.testenergiesnumber) ... ok testoscsnumber (test.data.testTDun.GenericTDunTest.testoscsnumber) ... ok testrotatsnumber (test.data.testTDun.GenericTDunTest.testrotatsnumber) ... ok testsecsnumber (test.data.testTDun.GenericTDunTest.testsecsnumber) ... ok testsyms (test.data.testTDun.GenericTDunTest.testsyms) ... ok testsymsnumber (test.data.testTDun.GenericTDunTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/CO_TD_delta.log: Generic time-dependent unrestricted HF/DFT unittest *** testenergiesnumber (test.data.testTDun.GenericTDunTest.testenergiesnumber) ... ok testoscsnumber (test.data.testTDun.GenericTDunTest.testoscsnumber) ... ok testrotatsnumber (test.data.testTDun.GenericTDunTest.testrotatsnumber) ... ok testsecsnumber (test.data.testTDun.GenericTDunTest.testsecsnumber) ... ok testsyms (test.data.testTDun.GenericTDunTest.testsyms) ... ok testsymsnumber (test.data.testTDun.GenericTDunTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_TD_un/basis,CO_TD_un/control,CO_TD_un/alpha,CO_TD_un/beta,CO_TD_un/dscf.out,CO_TD_un/escf.out,CO_TD_un/coord: Customized time-dependent unrestricted HF/DFT unittest *** testenergiesnumber (test.data.testTDun.TurbomoleTDunTest.testenergiesnumber) ... ok testoscsnumber (test.data.testTDun.TurbomoleTDunTest.testoscsnumber) ... ok testrotatsnumber (test.data.testTDun.TurbomoleTDunTest.testrotatsnumber) ... ok testsecsnumber (test.data.testTDun.TurbomoleTDunTest.testsecsnumber) ... ok testsyms (test.data.testTDun.TurbomoleTDunTest.testsyms) ... skipped 'Turbomole etsyms are not available for UHF' testsymsnumber (test.data.testTDun.TurbomoleTDunTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole7.4/CO_cc2_TD_un/basis,CO_cc2_TD_un/control,CO_cc2_TD_un/alpha,CO_cc2_TD_un/beta,CO_cc2_TD_un/dscf.out,CO_cc2_TD_un/ricc2.out,CO_cc2_TD_un/coord: Customized time-dependent unrestricted HF/DFT unittest *** testenergiesnumber (test.data.testTDun.TurbomoleTDunTest.testenergiesnumber) ... ok testoscsnumber (test.data.testTDun.TurbomoleTDunTest.testoscsnumber) ... skipped "Oscillator strengths are not available for triplets with Turbomole's ricc2" testrotatsnumber (test.data.testTDun.TurbomoleTDunTest.testrotatsnumber) ... skipped 'Rotatory strengths are not currently available for ricc2' testsecsnumber (test.data.testTDun.TurbomoleTDunTest.testsecsnumber) ... ok testsyms (test.data.testTDun.TurbomoleTDunTest.testsyms) ... skipped 'Turbomole etsyms are not available for UHF' testsymsnumber (test.data.testTDun.TurbomoleTDunTest.testsymsnumber) ... ok ---------------------------------------------------------------------- Ran 6 tests in 0.000s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2007.01/dvb_ir.adfout: Customized vibrational frequency unittest *** testbasics (test.data.testvib.ADFIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.ADFIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.ADFIRTest.testirintens) ... ok testlengths (test.data.testvib.ADFIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.ADFIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.ADFIRTest.testvibfconsts) ... skipped 'ADF cannot print force constants' testvibrmasses (test.data.testvib.ADFIRTest.testvibrmasses) ... skipped 'ADF cannot print reduced masses' testzeropointcorrection (test.data.testvib.ADFIRTest.testzeropointcorrection) Is the zero-point correction correct? ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicADF2013.01/dvb_ir.adfout: Customized vibrational frequency unittest *** testbasics (test.data.testvib.ADFIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.ADFIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.ADFIRTest.testirintens) ... ok testlengths (test.data.testvib.ADFIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.ADFIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.ADFIRTest.testvibfconsts) ... skipped 'ADF cannot print force constants' testvibrmasses (test.data.testvib.ADFIRTest.testvibrmasses) ... skipped 'ADF cannot print reduced masses' testzeropointcorrection (test.data.testvib.ADFIRTest.testzeropointcorrection) Is the zero-point correction correct? ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'DALTON cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'DALTON cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2015/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'DALTON cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'DALTON cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'GAMESS-UK cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'GAMESSUK cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'GAMESS-UK cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'GAMESSUK cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.FireflyIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.FireflyIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.FireflyIRTest.testirintens) ... ok testlengths (test.data.testvib.FireflyIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.FireflyIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.FireflyIRTest.testvibfconsts) ... skipped 'GAMESS-US cannot print force constants' testvibrmasses (test.data.testvib.FireflyIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.FireflyIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/dvb_ir.out: Customized vibrational frequency unittest *** testatommasses (test.data.testvib.GamessIRTest.testatommasses) Do the atom masses sum up to the molecular mass (130078.25+-0.1mD)? ... ok testbasics (test.data.testvib.GamessIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.GamessIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.GamessIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.GamessIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.GamessIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.GamessIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GamessIRTest.testirintens) ... ok testlengths (test.data.testvib.GamessIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.GamessIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.GamessIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.GamessIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GamessIRTest.testvibfconsts) ... skipped 'GAMESS-US cannot print force constants' testvibrmasses (test.data.testvib.GamessIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.GamessIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 15 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/dvb_ir.out: Customized vibrational frequency unittest *** testatommasses (test.data.testvib.GamessIRTest.testatommasses) Do the atom masses sum up to the molecular mass (130078.25+-0.1mD)? ... ok testbasics (test.data.testvib.GamessIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.GamessIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.GamessIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.GamessIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.GamessIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.GamessIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GamessIRTest.testirintens) ... ok testlengths (test.data.testvib.GamessIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.GamessIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.GamessIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.GamessIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GamessIRTest.testvibfconsts) ... skipped 'GAMESS-US cannot print force constants' testvibrmasses (test.data.testvib.GamessIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.GamessIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 15 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.GaussianIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.GaussianIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.GaussianIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.GaussianIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.GaussianIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.GaussianIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GaussianIRTest.testirintens) ... ok testlengths (test.data.testvib.GaussianIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.GaussianIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.GaussianIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.GaussianIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GaussianIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.GaussianIRTest.testvibrmasses) ... ok testvibsyms (test.data.testvib.GaussianIRTest.testvibsyms) Is the length of vibsyms correct? ... ok testzeropointcorrection (test.data.testvib.GaussianIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 15 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.GaussianIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.GaussianIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.GaussianIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.GaussianIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.GaussianIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.GaussianIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GaussianIRTest.testirintens) ... ok testlengths (test.data.testvib.GaussianIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.GaussianIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.GaussianIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.GaussianIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GaussianIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.GaussianIRTest.testvibrmasses) ... ok testvibsyms (test.data.testvib.GaussianIRTest.testvibsyms) Is the length of vibsyms correct? ... ok testzeropointcorrection (test.data.testvib.GaussianIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 15 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian16/dvb_ir_G16C01.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.GaussianIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.GaussianIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.GaussianIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.GaussianIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.GaussianIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.GaussianIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GaussianIRTest.testirintens) ... ok testlengths (test.data.testvib.GaussianIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.GaussianIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.GaussianIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.GaussianIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GaussianIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.GaussianIRTest.testvibrmasses) ... ok testvibsyms (test.data.testvib.GaussianIRTest.testvibsyms) Is the length of vibsyms correct? ... ok testzeropointcorrection (test.data.testvib.GaussianIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 15 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar7.0/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.JaguarIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.JaguarIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.JaguarIRTest.testirintens) ... ok testlengths (test.data.testvib.JaguarIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.JaguarIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.JaguarIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.JaguarIRTest.testvibrmasses) ... ok testvibsyms (test.data.testvib.JaguarIRTest.testvibsyms) Is the length of vibsyms correct? ... ok testzeropointcorrection (test.data.testvib.JaguarIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 9 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicJaguar8.3/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.JaguarIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.JaguarIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.JaguarIRTest.testirintens) ... ok testlengths (test.data.testvib.JaguarIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.JaguarIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.JaguarIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.JaguarIRTest.testvibrmasses) ... ok testvibsyms (test.data.testvib.JaguarIRTest.testvibsyms) Is the length of vibsyms correct? ... ok testzeropointcorrection (test.data.testvib.JaguarIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 9 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicOpenMolcas18.0/dvb_ir.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.MolcasIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.MolcasIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.MolcasIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.MolcasIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.MolcasIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.MolcasIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.MolcasIRTest.testirintens) ... ok testlengths (test.data.testvib.MolcasIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.MolcasIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.MolcasIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.MolcasIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.MolcasIRTest.testvibfconsts) ... skipped 'Molcas cannot print force constants' testvibrmasses (test.data.testvib.MolcasIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.MolcasIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 14 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2006/dvb_ir.out,dvb_ir.log: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'Molpro cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'Molpro cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicMolpro2012/dvb_ir.out,dvb_ir.log: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'Molpro cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'Molpro cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicNWChem7.0/dvb_ir.out: Generic imaginary vibrational frequency unittest *** testbasics (test.data.testvib.NWChemIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.NWChemIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.NWChemIRTest.testirintens) ... ok testlengths (test.data.testvib.NWChemIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.NWChemIRTest.testvibdisps) ... skipped 'Not implemented for this parser' testvibfconsts (test.data.testvib.NWChemIRTest.testvibfconsts) ... skipped 'Not implemented for this parser' testvibrmasses (test.data.testvib.NWChemIRTest.testvibrmasses) ... skipped 'Not implemented for this parser' testzeropointcorrection (test.data.testvib.NWChemIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=3) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'ORCA cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'ORCA cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'ORCA cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'ORCA cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.001s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_ir.out: Generic vibrational frequency unittest *** testbasics (test.data.testvib.GenericIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.GenericIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.GenericIRTest.testirintens) ... ok testlengths (test.data.testvib.GenericIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.GenericIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.GenericIRTest.testvibfconsts) ... skipped 'ORCA cannot print force constants' testvibrmasses (test.data.testvib.GenericIRTest.testvibrmasses) ... skipped 'ORCA cannot print reduced masses' testzeropointcorrection (test.data.testvib.GenericIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=2) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.2.1/dvb_ir_rhf.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.Psi4IRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.Psi4IRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.Psi4IRTest.testirintens) ... skipped 'Psi cannot print IR intensities' testlengths (test.data.testvib.Psi4IRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.Psi4IRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.Psi4IRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.Psi4IRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.Psi4IRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicPsi4-1.3.1/dvb_ir_rhf.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.Psi4IRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.Psi4IRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.Psi4IRTest.testirintens) ... skipped 'Psi cannot print IR intensities' testlengths (test.data.testvib.Psi4IRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.Psi4IRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.Psi4IRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.Psi4IRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.Psi4IRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.001s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_ir.out: Customized vibrational frequency unittest *** testatommasses (test.data.testvib.QChemIRTest.testatommasses) Do the atom masses sum up to the molecular mass (130078.25+-0.1mD)? ... ok testbasics (test.data.testvib.QChemIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.QChemIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.QChemIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.QChemIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.QChemIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.QChemIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testhessian (test.data.testvib.QChemIRTest.testhessian) Do the frequencies from the Hessian match the printed frequencies? ... ok testirintens (test.data.testvib.QChemIRTest.testirintens) ... ok testlengths (test.data.testvib.QChemIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.QChemIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.QChemIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.QChemIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.QChemIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.QChemIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.QChemIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 16 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_ir.out: Customized vibrational frequency unittest *** testatommasses (test.data.testvib.QChemIRTest.testatommasses) Do the atom masses sum up to the molecular mass (130078.25+-0.1mD)? ... ok testbasics (test.data.testvib.QChemIRTest.testbasics) Are basic attributes correct? ... ok testenthalpy (test.data.testvib.QChemIRTest.testenthalpy) Is the enthalpy reasonable ... ok testentropy (test.data.testvib.QChemIRTest.testentropy) Is the entropy reasonable ... ok testfreeenergy (test.data.testvib.QChemIRTest.testfreeenergy) Is the freeenergy reasonable ... ok testfreeenergyconsistency (test.data.testvib.QChemIRTest.testfreeenergyconsistency) Does G = H - TS hold ... ok testfreqval (test.data.testvib.QChemIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testhessian (test.data.testvib.QChemIRTest.testhessian) Do the frequencies from the Hessian match the printed frequencies? ... ok testirintens (test.data.testvib.QChemIRTest.testirintens) ... ok testlengths (test.data.testvib.QChemIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testpressure (test.data.testvib.QChemIRTest.testpressure) Is the pressure 1 atm? ... ok testtemperature (test.data.testvib.QChemIRTest.testtemperature) Is the temperature 298.15 K? ... ok testvibdisps (test.data.testvib.QChemIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.QChemIRTest.testvibfconsts) ... ok testvibrmasses (test.data.testvib.QChemIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.QChemIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 16 tests in 0.001s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicTurbomole5.9/dvb_ir/basis,dvb_ir/control,dvb_ir/mos,dvb_ir/aoforce.out: Customized vibrational frequency unittest *** testbasics (test.data.testvib.TurbomoleIRTest.testbasics) Are basic attributes correct? ... ok testfreqval (test.data.testvib.TurbomoleIRTest.testfreqval) Is the highest freq value 3630 +/- 200 wavenumber? ... ok testirintens (test.data.testvib.TurbomoleIRTest.testirintens) ... ok testlengths (test.data.testvib.TurbomoleIRTest.testlengths) Are the lengths of vibfreqs and vibirs (and if present, vibsyms, vibfconnsts and vibrmasses) correct? ... ok testvibdisps (test.data.testvib.TurbomoleIRTest.testvibdisps) ... ok testvibfconsts (test.data.testvib.TurbomoleIRTest.testvibfconsts) ... skipped 'Turbomole cannot print force constants' testvibrmasses (test.data.testvib.TurbomoleIRTest.testvibrmasses) ... ok testzeropointcorrection (test.data.testvib.TurbomoleIRTest.testzeropointcorrection) ... ok ---------------------------------------------------------------------- Ran 8 tests in 0.000s OK (skipped=1) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2017/nh3_ts_ir.out: Generic imaginary vibrational frequency unittest *** testfreqval (test.data.testvib.GenericIRimgTest.testfreqval) Is the lowest freq value negative? ... ok testlengths (test.data.testvib.GenericIRimgTest.testlengths) Are the lengths of vibfreqs and vibirs correct? ... ok testvibdisps (test.data.testvib.GenericIRimgTest.testvibdisps) Are the dimensions of vibdisps consistent with numvib x N x 3 ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-US2018/nh3_ts_ir.out: Generic imaginary vibrational frequency unittest *** testfreqval (test.data.testvib.GenericIRimgTest.testfreqval) Is the lowest freq value negative? ... ok testlengths (test.data.testvib.GenericIRimgTest.testlengths) Are the lengths of vibfreqs and vibirs correct? ... ok testvibdisps (test.data.testvib.GenericIRimgTest.testvibdisps) Are the dimensions of vibdisps consistent with numvib x N x 3 ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicDALTON-2013/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.DALTONRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.DALTONRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.DALTONRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK7.0/dvb_raman.out: Generic Raman unittest *** testlengths (test.data.testvib.GenericRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.GenericRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.GenericRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGAMESS-UK8.0/dvb_raman.out: Generic Raman unittest *** testlengths (test.data.testvib.GenericRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.GenericRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.GenericRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicFirefly8.0/dvb_raman.out: Generic Raman unittest *** testlengths (test.data.testvib.GenericRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.GenericRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.GenericRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicGaussian09/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.GaussianRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.GaussianRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.GaussianRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK *** basicGaussian16/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.GaussianRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.GaussianRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.GaussianRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.1/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.OrcaRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.OrcaRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.OrcaRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA4.2/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.OrcaRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.OrcaRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.OrcaRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicORCA5.0/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.OrcaRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.OrcaRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.OrcaRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.1/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.QChemRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.QChemRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.QChemRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/test/test_data.py:193: DeprecationWarning: unittest.makeSuite() is deprecated and will be removed in Python 3.13. Please use unittest.TestLoader.loadTestsFromTestCase() instead. myunittest = unittest.makeSuite(test) *** basicQChem5.4/dvb_raman.out: Customized Raman unittest *** testlengths (test.data.testvib.QChemRamanTest.testlengths) Is the length of vibramans correct? ... ok testramanintens (test.data.testvib.QChemRamanTest.testramanintens) Is the maximum Raman intensity correct? ... ok testvibdisps (test.data.testvib.QChemRamanTest.testvibdisps) Is the length and value of vibdisps correct? ... ok ---------------------------------------------------------------------- Ran 3 tests in 0.000s OK ********* SUMMARY PER PACKAGE **************** Total Passed Failed Errors Skipped ADF 168 150 0 0 18 DALTON 347 295 0 0 52 FChk 54 35 0 0 19 GAMESS 360 330 0 0 30 GAMESSUK 256 234 0 0 22 Gaussian 376 365 0 0 11 Jaguar 264 227 0 0 37 MOPAC 21 10 0 0 11 Molcas 99 77 0 0 22 Molpro 201 176 0 0 25 NWChem 311 283 0 0 28 ORCA 348 318 0 0 30 Psi4 356 334 0 0 22 QChem 260 246 0 0 14 Turbomole 189 157 0 0 32 ********* SUMMARY OF EVERYTHING ************** TOTAL: 3610 PASSED: 3237 FAILED: 0 ERRORS: 0 SKIPPED: 373 *** Visual tests *** MO energies of optimised dvb ADF2013.01 DALTON2015 Firefly8.0 GAMESS-US2018Gaussian16 Jaguar8.0 Molpro2012 NWChem6.5 ORCA4.2 Psi4-1.3.1 QChem5.4 HOMO -3.3278 -4.0660 -6.3457 -4.0681 -4.1655 -4.1658 -4.0735 -4.1655 -4.0639 -4.1654 -4.1633 LUMO +0.1490 +1.1163 +5.6328 +1.1157 +1.0183 +1.0193 +1.1619 +1.0179 +1.1178 +1.0178 +1.0068 H-L 3.4768 5.1823 11.9785 5.1838 5.1838 5.1851 5.2355 5.1834 5.1817 5.1833 5.1702 + RPM_EC=0 ++ jobs -p + exit 0 Processing files: python3-cclib-1.7.1-8.20220618git8e6892a5.fc41.noarch Executing(%doc): /bin/sh -e /var/tmp/rpm-tmp.V1ayG7 + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + DOCDIR=/builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/doc/python3-cclib + export LC_ALL=C.UTF-8 + LC_ALL=C.UTF-8 + export DOCDIR + /usr/bin/mkdir -p /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/doc/python3-cclib + cp -pr /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/CHANGELOG /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/doc/python3-cclib + cp -pr /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/ANNOUNCE /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/doc/python3-cclib + cp -pr /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/THANKS /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/doc/python3-cclib + RPM_EC=0 ++ jobs -p + exit 0 Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.RtMPfD + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + cd cclib-8e6892a562b7916a465a808e2fce43ca7688592b + LICENSEDIR=/builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/licenses/python3-cclib + export LC_ALL=C.UTF-8 + LC_ALL=C.UTF-8 + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/licenses/python3-cclib + cp -pr /builddir/build/BUILD/python-cclib-1.7.1-build/cclib-8e6892a562b7916a465a808e2fce43ca7688592b/LICENSE /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT/usr/share/licenses/python3-cclib + RPM_EC=0 ++ jobs -p + exit 0 Provides: python-cclib = 1.7.1-8.20220618git8e6892a5.fc41 python3-cclib = 1.7.1-8.20220618git8e6892a5.fc41 python3.12-cclib = 1.7.1-8.20220618git8e6892a5.fc41 python3.12dist(cclib) = 1.7.1 python3dist(cclib) = 1.7.1 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PartialHardlinkSets) <= 4.0.4-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: /usr/bin/python3 python(abi) = 3.12 python3.12dist(numpy) python3.12dist(packaging) >= 19 python3.12dist(periodictable) python3.12dist(scipy) >= 1.2 Checking for unpackaged file(s): /usr/lib/rpm/check-files /builddir/build/BUILD/python-cclib-1.7.1-build/BUILDROOT Wrote: /builddir/build/RPMS/python3-cclib-1.7.1-8.20220618git8e6892a5.fc41.noarch.rpm Executing(rmbuild): /bin/sh -e /var/tmp/rpm-tmp.KoVmrG + umask 022 + cd /builddir/build/BUILD/python-cclib-1.7.1-build + test -d /builddir/build/BUILD/python-cclib-1.7.1-build + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w /builddir/build/BUILD/python-cclib-1.7.1-build + rm -rf /builddir/build/BUILD/python-cclib-1.7.1-build + RPM_EC=0 ++ jobs -p + exit 0 Finish: rpmbuild python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm Finish: build phase for python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm INFO: chroot_scan: 3 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-39-x86_64-1717871979.299571/root/var/log/dnf.log /var/lib/mock/fedora-39-x86_64-1717871979.299571/root/var/log/dnf.librepo.log /var/lib/mock/fedora-39-x86_64-1717871979.299571/root/var/log/dnf.rpm.log INFO: Done(/var/lib/copr-rpmbuild/results/python-cclib-1.7.1-8.20220618git8e6892a5.fc41.src.rpm) Config(child) 0 minutes 29 seconds INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results INFO: Cleaning up build root ('cleanup_on_success=True') Start: clean chroot INFO: unmounting tmpfs. Finish: clean chroot Finish: run Running RPMResults tool Package info: { "packages": [ { "name": "python-cclib", "epoch": null, "version": "1.7.1", "release": "8.20220618git8e6892a5.fc41", "arch": "src" }, { "name": "python3-cclib", "epoch": null, "version": "1.7.1", "release": "8.20220618git8e6892a5.fc41", "arch": "noarch" } ] } RPMResults finished