Published February 23, 2023
| Version v2023.2.22
Software
Open
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Description
What's Changed
- Fix pre-commit.ci isort error by @janosh in https://github.com/materialsproject/pymatgen/pull/2825
- Changes to Q-Chem IO to allow CDFT and coupling calculations by @espottesmith in https://github.com/materialsproject/pymatgen/pull/2674
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/materialsproject/pymatgen/pull/2834
- Add inplace flag to select whether to adjust entries in place by @peikai in https://github.com/materialsproject/pymatgen/pull/2841
- Default
check_stabletoFalseinPatchedPhaseDiagram.get_decomp_and_e_above_hull()for speed by @janosh in https://github.com/materialsproject/pymatgen/pull/2842 - Document difference between Composition.get_el_amt_dict() and Composition.as_dict() by @janosh in https://github.com/materialsproject/pymatgen/pull/2846
- Manually update OPTIMADE database aliases and add option to refresh on init by @ml-evs in https://github.com/materialsproject/pymatgen/pull/2848
- Add Ruff linter by @janosh in https://github.com/materialsproject/pymatgen/pull/2847
- Fix auto-fixable pydocstyle errors through ruff by @janosh in https://github.com/materialsproject/pymatgen/pull/2850
- Fix OPTIMADE client generated filters and URLs by @ml-evs in https://github.com/materialsproject/pymatgen/pull/2853
- Run pyupgrade and flake8-simplify through ruff by @janosh in https://github.com/materialsproject/pymatgen/pull/2851
- Fix typo in OPTIMADE client: remove quotes in response fields by @ml-evs in https://github.com/materialsproject/pymatgen/pull/2856
- Ruff c4+ruf rules by @janosh in https://github.com/materialsproject/pymatgen/pull/2854
- Add
python-version3.11 to GH action matrix strategy by @janosh in https://github.com/materialsproject/pymatgen/pull/2714 - 2023.2.22 release by @janosh in https://github.com/materialsproject/pymatgen/pull/2857
Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2023.1.30...v2023.2.22
Notes
If you use pymatgen in your research, please consider citing the following:
In addition, some of pymatgen's functionality is based on scientific advances
/ principles developed by the computational materials scientists in our team.
Please refer to pymatgen's docs at http://pymatgen.org on how to cite them.
Files
materialsproject/pymatgen-v2023.2.22.zip
Additional details
Related works
- Is supplement to
- https://github.com/materialsproject/pymatgen/tree/v2023.2.22 (URL)