materialsproject/pymatgen v2024.5.1

on GitHub

What's Changed

🐛 Bug Fixes

• Fix OPTIMADE rester URL contruction and improve testing by @ml-evs in #3756
• Add fix for SFAC writer by @stefsmeets in #3779
• Fix LobsterSet by @naik-aakash in #3771
• Update vasprun.converged_ionic logic when EDIFFG=0, REDO of PR #3765 by @matthewkuner in #3783
• Fix for incorrect file path in tests/io/test_zeopp.py by @AntObi in #3784
• Fix for writing non-unique site labels in CifWriter by @stefsmeets in #3767
• Homogenize return type of Lattice.get_points_in_sphere to always be np.array(s) by @janosh in #3797

📖 Documentation

• Add note to documentation for usage of CrystalNN by @JaGeo in #3764
• Update to average Grüneisen documentation by @JaGeo in #3773
• Format doc strings by @janosh in #3790
• Imperative doc strings by @janosh in #3792

🧹 House-Keeping

• pyright fixes for ext/io/phonon/symmetry/transformations/util/vis/dev_scripts and improve io.lobster by @DanielYang59 in #3757
• Separate test files by modules and collect test files csv/cif into folders by @DanielYang59 in #3746

🚧 CI

• Officially support Python 3.12 and test in CI by @janosh in #3685

🏥 Package Health

• Remove gulp from package data, code base and CI tests by @DanielYang59 in #3789

🏷️ Type Hints

• Add type annotations for io.vasp.inputs/optics by @DanielYang59 in #3740
• pyright fixes by @DanielYang59 in #3777
• Convert kpts in Kpoints to Sequence[tuple] and set it as property by @DanielYang59 in #3758

🤷‍♂️ Other Changes

• add get_string->get_str alias for Poscar by @timurbazhirov in #3763
• Fix ruff FURB192 by @janosh in #3785

New Contributors

• @timurbazhirov made their first contribution in #3763
• @AntObi made their first contribution in #3784

Full Changelog: v2024.4.13...2024.5.1