Change log
v2023.5.31
Breaking: Default
user_potcar_settings
to{"W": "W_sv"}
in all input sets ifuser_potcar_functional == "PBE_54"
#3022Unignore
ruff
PD011
#3020Tweak 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
#3014Fix
ValueError
whenstructure.selective_dynamics
has typenp.array
#3012Clean up #3010
Update
.pytest-split-durations
#3005Lookup
MPRester
API key in settings ifNone
provided as arg #3004Support 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 #3002Species
parse oxi state from symbol str #2998Re-export
SiteCollection
+DummySpecies
frompymatgen.core
#2995Orbital-resolved icohplist #2993
Hide all type-hint-only imports behind
if TYPE_CHECKING
#2992Add type hints for
pymatgen.io.ase
module #2991Enable ruff doc rules in CI #2990
Suspected Typo Fix in
pymatgen.io.vasp.optics
#2989Doc 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 ifuser_potcar_functional == "PBE_54"
(#3022) #3022fix 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) #2756add doc str explaining need for class ElementBase (closes #2999) #2999
Update docs. 3e3c31c
ruff set isort.split-on-trailing-comma = false c0ec534