materialsproject/pymatgen v2023.05.31

on GitHub

Attention ⚠️

user_potcar_settings now defaults to {"W": "W_sv"} in all VASP input sets if user_potcar_functional == "PBE_54" (since the 5.4 POTCARs dropped W_pv) (see #3022 for details)

What's Changed

• Drop deprecated SubstrateAnalyzer + ZSLGenerator reexports by @janosh in #2981
• Fix average error by @JaGeo in #2986
• Doc strings by @janosh in #2987
• Suspected Typo Fix in pymatgen.io.vasp.optics by @kavanase in #2989
• Enable ruff doc rules in CI by @janosh in #2990
• Add type hints for pymatgen.io.ase module by @arosen93 in #2991
• Hide all type-hint-only imports behind if TYPE_CHECKING by @janosh in #2992
• Orbital-resolved icohplist by @JaGeo in #2993
• Re-export SiteCollection + DummySpecies from pymatgen.core by @janosh in #2995
• Species parse oxi state from symbol str by @janosh in #2998
• Add LightStructureEnvironments.from_structure_environments() fallback value if ce_and_neighbors is None by @janosh in #3002
• Support writing structures to compressed JSON (.json.gz .json.bz2 .json.xz .json.lzma) by @janosh in #3003
• Lookup MPRester API key in settings if None provided as arg by @ml-evs in #3004
• Update .pytest-split-durations by @janosh in #3005
• Clean up by @janosh in #3010
• Fix ValueError when structure.selective_dynamics has type np.array by @janosh in #3012
• Breaking: Overhaul class PymatgenTest by @janosh in #3014
• Optimize cython find_points_in _spheres by @lbluque in #3015
• MaterialsProjectCompatibility issue deprecation warning by @janosh in #3017
• Tweak variable names by @janosh in #3019
• Unignore ruff PD011 by @janosh in #3020
• Breaking: Default user_potcar_settings to {"W": "W_sv"} in all input sets if user_potcar_functional == "PBE_54" by @janosh in #3022

Full Changelog: v2023.5.10...v2023.05.31