Update version in pyproject.toml #42
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added ecp functionality
updates and tests
Ecp option and other updates
* 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 <[email protected]> Co-authored-by: Guido Petretto <[email protected]>
davidwaroquiers
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Mar 8, 2024
* 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 <[email protected]> Co-authored-by: Guido Petretto <[email protected]> * Update version in pyproject. --------- Co-authored-by: Will Laderer <[email protected]> Co-authored-by: Guido Petretto <[email protected]> --------- Co-authored-by: Will Laderer <[email protected]> Co-authored-by: Guido Petretto <[email protected]>
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 <[email protected]> Co-authored-by: Guido Petretto <[email protected]> * Update version in pyproject. --------- Co-authored-by: Will Laderer <[email protected]> Co-authored-by: Guido Petretto <[email protected]> --------- Co-authored-by: Will Laderer <[email protected]> Co-authored-by: Guido Petretto <[email protected]> * 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 <[email protected]> --------- Co-authored-by: Will Laderer <[email protected]> Co-authored-by: Guido Petretto <[email protected]>
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