materialsproject/pymatgen v2024.5.31

on GitHub

What's Changed

🐛 Bug Fixes

• Make Beautifulsoup optional by @ab5424 in #3774
• Fix overlayed subplots in BSPlotterProjected.get_projected_plots_dots() by @janosh in #3798
• Fix _get_dipole_info for DDEC6 ChargemolAnalysis and add test case by @JonathanSchmidt1 in #3801
• Cp2kOutput.parse_initial_structure() use regex for line matching to allow arbitrary white space between Atom/Kind/Element/... by @janosh in #3810
• Fix the minor document error in POTCAR Setup. by @hongyi-zhao in #3834
• Use isclose over == for overlap position check in SlabGenerator.get_slabs by @DanielYang59 in #3825
• [Deprecation] Replace Element property is_rare_earth_metal with is_rare_earth to include Y and Sc by @DanielYang59 in #3817

🛠 Enhancements

• Add is_radioactive property to Element class by @AntObi in #3804
• Add a from_ase_atoms() method to Structure by @Andrew-S-Rosen in #3812
• Adapt to the latest version of PWmat output file by @lhycms in #3823
• Update VASP sets to transition atomate2 to use pymatgen input sets exclusively by @esoteric-ephemera in #3835

📖 Documentation

• Imperative get_... method and @property doc strings by @janosh in #3802
• Doc string standardization by @janosh in #3805

🧹 House-Keeping

• Add types for core.(molecular_orbitals|operations|sites|spectrum|tensor|xcfunc) by @DanielYang59 in #3829
• Move test structures out of util directory by @DanielYang59 in #3831

🧪 Tests

• Improve type annotations for core.(trajectory/units) by @DanielYang59 in #3832

🏷️ Type Hints

• More type annotations by @janosh in #3800
• Add types for core.periodic_table/bonds/composition/ion/lattice/libxcfunc, new type MillerIndex and fix Lattice hash by @DanielYang59 in #3814
• Guard TYPE_CHECKING only imports by @DanielYang59 in #3827
• Improve type annotations and comments for io.cif by @DanielYang59 in #3820
• Improve type annotations for core.structure by @DanielYang59 in #3837
• Add type annotations for io.vasp.outputs by @DanielYang59 in #3776

🤷‍♂️ Other Changes

• mixing scheme: change default for verbose by @tschaume in #3806
• ruff 0.4.3 auto-fixes by @janosh in #3808
• Re-enable some useful ruff rules by @DanielYang59 in #3813
• pandas.read_csv: replace deprecated delim_whitespace=True with sep="\s+" by @ab5424 in #3846
• Improve unphysical (greater than 1) occupancy handling in CifParser and add missing site label if not check_occu by @DanielYang59 in #3819

Full Changelog: v2024.5.1...v2024.5.31