v2023.10.11
🐛 Bug Fixes
- Fix outdated
setup.py
find_namespace_packages
and addtest_egg_sources_txt_is_complete
by @janosh in #3374 release.yml
add option to publish to TestPyPI by @janosh in #3375- Fix wrong unit=eV in
get_band_(skewness|kurtosis)
doc string by @janosh in #3383 - Further updating POTCAR validation / identification by @esoteric-ephemera in #3392
MatPESStaticSet.yaml
setLMAXMIX: 6
by @janosh in #3400- Fix type annotations in phonon/ and lammps/ by @ab5424 in #3401
- Fix
OBAlign(includeH=False, symmetry=False)
can't take keywords by @janosh in #3403
🛠 Enhancements
- New class to handle
NcICOBILIST.lobster
files by @QuantumChemist in #2878 - Add
inplace: bool=True
arg toStructure.apply_strain()
by @janosh in #3376 - Add
Structure.to_(conventional|primitive|cell)
methods by @janosh in #3384 - Add
SiteCollection.to_ase_atoms()
by @janosh in #3389 - Add
mode: Literal["w", "a", "wt", "at"] = "w"
keyword toCifWriter.write_file()
by @janosh in #3399
📖 Documentation
🧹 House-Keeping
- Fix ruff
FURB
violations by @janosh in #3382 - Remove deprecated module
pymatgen/util/convergence.py
by @janosh in #3388 - Remove
pylint: disable
comments by @janosh in #3390 - Fix
ruff
N806
by @janosh in #3394
🧪 Tests
- Update
incar_parameters.json
to allowISIF=8
by @matthewkuner in #3381 - Add
test_potcar_summary_stats()
by @janosh in #3395 - Mirror atomate2 fix and improve
MPScanRelaxSet.test_kspacing
edge case coverage by @janosh in #3396
💥 Breaking Changes
- Breaking: snake_case
FiestaInput
keywords and class attributes by @janosh in #3386 - Ion: default hydrates=False in reduced_formula by @rkingsbury in #3350
🏷️ Type Hints
- Add type annotations to io/lammps by @ab5424 in #3379
- Add type annotations to phonon by @ab5424 in #3393
Full Changelog: v2023.10.4...v2023.10.11