Updates for TM 7.7.1 + big refactoring #46
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This is to solve an issue with poetry config that is used in isort.
Changed requirement on pymatgen version.
Updated monty's dependency
Fixed test that now fails when running define with frozen cartesian coordinates + frozen internal coordinates.
Switched to src layout. Extracted out tests from src directory and moved tests to tests directory. Several other small modifications.
Reached 100% coverage for unit tests. When using no cover, usually a small explanation of why it is disabled for coverage is provided. For testing the testing framework (in particular, the run_itest function), nothing is tested on dryrun or generation capabilities.
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@gpetretto This should be ready for review. I spent some time in the refactoring of the tests, as well as adding unit tests so that coverage is 100% (of course with some no cover/no branch here and there, but each time with a - usually provided - good reason). |
gpetretto
previously approved these changes
Mar 26, 2024
davidwaroquiers
added a commit
that referenced
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Mar 27, 2024
* Main back to develop (#45) * added ecp functionality * add macos folders to gitignore * more options for setting basis * ecp tests and updates * fix linting * add raises regex match * update flake8 * fix pre-commit and linting * more linting * fix fmt parameter to comply with pymatgen new convention * Updated version and documentation for 1.3.1 release. * Update version of isort in .pre-commit-config This is to solve an issue with poetry config that is used in isort. * Update pyproject.toml Changed requirement on pymatgen version. * Update pyproject.toml Updated monty's dependency * Fixed comparison in test_files. * Fixed comparison utility function for tests. * Linting. * Fixed import error of plotting function from pymatgen for py3.9+. * Updated docs html. * Update version in pyproject.toml (#42) * added ecp functionality * add macos folders to gitignore * more options for setting basis * ecp tests and updates * fix linting * add raises regex match * update flake8 * fix pre-commit and linting * more linting * fix fmt parameter to comply with pymatgen new convention * Merge main back into develop (#41) * added ecp functionality * add macos folders to gitignore * more options for setting basis * ecp tests and updates * fix linting * add raises regex match * update flake8 * fix pre-commit and linting * more linting * fix fmt parameter to comply with pymatgen new convention * Updated version and documentation for 1.3.1 release. * Update version of isort in .pre-commit-config This is to solve an issue with poetry config that is used in isort. * Update pyproject.toml Changed requirement on pymatgen version. * Update pyproject.toml Updated monty's dependency * Fixed comparison in test_files. * Fixed comparison utility function for tests. * Linting. * Fixed import error of plotting function from pymatgen for py3.9+. * Updated docs html. --------- Co-authored-by: Will Laderer <94595045+wladerer@users.noreply.github.com> Co-authored-by: Guido Petretto <g.petretto@gmail.com> * Update version in pyproject. --------- Co-authored-by: Will Laderer <94595045+wladerer@users.noreply.github.com> Co-authored-by: Guido Petretto <g.petretto@gmail.com> --------- Co-authored-by: Will Laderer <94595045+wladerer@users.noreply.github.com> Co-authored-by: Guido Petretto <g.petretto@gmail.com> * Updates for TM 7.7.1 + big refactoring (#46) * updates for supporting TM v7.6 * fix linting * Updated version and documentation for 1.3.1 release. * Update version of isort in .pre-commit-config This is to solve an issue with poetry config that is used in isort. * Update pyproject.toml Changed requirement on pymatgen version. * Update pyproject.toml Updated monty's dependency * Fixed comparison in test_files. * Fixed comparison utility function for tests. * Linting. * Fixed import error of plotting function from pymatgen for py3.9+. * Updated docs html. * Added tests_config.yaml and TMV6 in list of tests to be performed. * Updated docs and version. * Fixed aoforce parsing in TM 7.7. * Fixed reading of coord file with "natoms= ..." in first line. Fixed test that now fails when running define with frozen cartesian coordinates + frozen internal coordinates. * Fixed parsing of irrep_data for TM>=7.7. * Fixed escf parsing. * Updated reference files for integration tests. * Fixed is_uhf parsing method. * Generated new reference files for unit tests. * Updated html docs and version. * Updated checkout and setup-python actions in CI. * Big refactoring of turbomoleio. Switched to src layout. Extracted out tests from src directory and moved tests to tests directory. Several other small modifications. * Updated changelog. * Removed python 3.8 from tests. * Trying to fix issue on CI with TEST_DATA defined in code instead of tests. * Fixing test_data in CI. * Fixing test_data in CI. * Fixing test_data in CI * Fixing version from src code in docs_rst/conf.py. Adding unit tests. * Linting tests. * Adding unit tests. * Added unit tests for control.py * Adding unit tests. * Adding unit tests. * Adding unit tests. * Adding unit tests. * Adding unit tests. * Added unit tests. * Added no branch. * Adding unit tests. * Adding unit tests. * Adding unit tests. * Adding unit tests. * Add fail_under = 100 for coverage. * Adding unit tests. * Fixed addopts for pytest. * Adding unit tests. * Modified pytest execution in github ci workflow. * Adding unit tests. * Trying to fix pytest ci coverage options. * Unit tests + trying to fix pytest's CI workflow. * Trying to fix pytest ci ... * Trying to fix gh ci. * Trying to fix gh ci wf file. * Fixed available_templates to be returned as alphabetical * Adding unit tests. * Adding unit tests. * Adding unit tests. * Adding no branch. * Adding unit tests. * Adding no branch. * Adding unit tests for run_itest. * Moving imports upwards + small change in run_itest. * Adding unit tests. * Added references for run_itest. * Fixes + updates of reference files. * Fixed zip strict for python 3.9. * Added no cover for dryrun and generation in run_itest. * Added unit tests. Reached 100% coverage for unit tests. When using no cover, usually a small explanation of why it is disabled for coverage is provided. For testing the testing framework (in particular, the run_itest function), nothing is tested on dryrun or generation capabilities. * Added unit test to get 100% coverage in py3.9. * Updates following GP's review. * Updated release date + updated documentation. --------- Co-authored-by: Guido Petretto <g.petretto@gmail.com> --------- Co-authored-by: Will Laderer <94595045+wladerer@users.noreply.github.com> Co-authored-by: Guido Petretto <g.petretto@gmail.com>
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Switch to src layout.
Moved tests outside of src code directory.
Switch from poetry to setuptools.