pypi pymatgen 2023.2.22
v2023.2.22

latest releases: 2024.9.17.1, 2024.9.17, 2024.9.10...
19 months ago

What's Changed

  • Fix pre-commit.ci isort error by @janosh in #2825
  • Changes to Q-Chem IO to allow CDFT and coupling calculations by @espottesmith in #2674
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #2834
  • Add inplace flag to select whether to adjust entries in place by @peikai in #2841
  • Default check_stable to False in PatchedPhaseDiagram.get_decomp_and_e_above_hull() for speed by @janosh in #2842
  • Document difference between Composition.get_el_amt_dict() and Composition.as_dict() by @janosh in #2846
  • Manually update OPTIMADE database aliases and add option to refresh on init by @ml-evs in #2848
  • Add Ruff linter by @janosh in #2847
  • Fix auto-fixable pydocstyle errors through ruff by @janosh in #2850
  • Fix OPTIMADE client generated filters and URLs by @ml-evs in #2853
  • Run pyupgrade and flake8-simplify through ruff by @janosh in #2851
  • Fix typo in OPTIMADE client: remove quotes in response fields by @ml-evs in #2856
  • Ruff c4+ruf rules by @janosh in #2854
  • Add python-version 3.11 to GH action matrix strategy by @janosh in #2714
  • 2023.2.22 release by @janosh in #2857

Full Changelog: v2023.1.30...v2023.2.22

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