Change log

v2023.5.31

  • Breaking: Default user_potcar_settings to {"W": "W_sv"} in all input sets if user_potcar_functional == "PBE_54" #3022

  • Unignore ruff PD011 #3020

  • Tweak variable names #3019

  • MaterialsProjectCompatibility issue silencable deprecation warning #3017

  • Optimize cython find_points_in _spheres #3015

  • Cp2k 2.0 #2672

  • Added methods to compute and compare DOS fingerprints #2772

  • Breaking: Overhaul class PymatgenTest #3014

  • Fix ValueError when structure.selective_dynamics has type np.array #3012

  • Clean up #3010

  • Update .pytest-split-durations #3005

  • Lookup MPRester API key in settings if None provided as arg #3004

  • Support writing structures to compressed JSON (.json.gz .json.bz2 .json.xz .json.lzma) #3003

  • Add LightStructureEnvironments.from_structure_environments() fallback value if ce_and_neighbors is None #3002

  • Species parse oxi state from symbol str #2998

  • Re-export SiteCollection + DummySpecies from pymatgen.core #2995

  • Orbital-resolved icohplist #2993

  • Hide all type-hint-only imports behind if TYPE_CHECKING #2992

  • Add type hints for pymatgen.io.ase module #2991

  • Enable ruff doc rules in CI #2990

  • Suspected Typo Fix in pymatgen.io.vasp.optics #2989

  • Doc strings #2987

  • Fix average error #2986

  • Drop deprecated SubstrateAnalyzer + ZSLGenerator reexports #2981

  • Breaking: Default user_potcar_settings to {"W": "W_sv"} in all input sets if user_potcar_functional == "PBE_54" (#3022) #3022

  • fix unwanted x margins in get_elt_projected_plots_color (closes #562) #562

  • Add LightStructureEnvironments.from_structure_environments() fallback value if ce_and_neighbors is None (#3002) #2756

  • add doc str explaining need for class ElementBase (closes #2999) #2999

  • Update docs. 3e3c31c

  • ruff set isort.split-on-trailing-comma = false c0ec534