pymatgen 2024.9.10 on Python PyPI

💥 Breaking: NumPy/Cython integer type changed from np.long/np.int_ to int64 on Windows to align with NumPy 2.x, changing the default integer type to int64 on Windows 64-bit systems in favor of the platform-dependent np.int_ type.
Recommendation: Please explicitly declare dtype=np.int64 when initializing a NumPy array if it's passed to a Cythonized pymatgen function like find_points_in_spheres . You may also want to test downstream packages with NumPy 1.x on Windows in CI pipelines.

🛠 Enhancements

Formatting customization for PWInput by @jsukpark in #4001
DOS Fingerprints enhancements by @naik-aakash in #3946
Add HSE-specific vdW parameters for dftd3 and dftd3-bj to MPHSERelaxSet. by @hongyi-zhao in #3955
Add VASP setting for the dftd4 vdW functional and extend PBE_64 support. by @hongyi-zhao in #3967
Add SOC & multiple PROCAR parsing functionalities by @kavanase in #3890
Add modification to aims input to match atomate2 magnetic order script by @tpurcell90 in #3878

🐛 Bug Fixes

Ion: fix CO2- and I3- parsing errors; enhance tests by @rkingsbury in #3991
Fix ruff PD901 and prefer sum over len+if by @janosh in #4012
Explicitly use int64 in Numpy/cython code to avoid OS inconsistency by @DanielYang59 in #3992
Update FermiDos.get_doping() to be more robust by @kavanase in #3879
Fix missing /src in doc links to source code by @DanielYang59 in #4032
Fix LNONCOLLINEAR match in Outcar parser by @DanielYang59 in #4034
Fix in-place VaspInput.incar updates having no effect if incar is dict (not Incar instance) by @janosh in #4052
Fix typo in Cp2kOutput.parse_hirshfeld add_site_property("hirshf[i->'']eld") by @janosh in #4055
Fix apply_operation(fractional=True) by @kavanase in #4057

💥 Breaking Changes

Pascal-case PMG_VASP_PSP_DIR_Error by @janosh in #4048

📖 Documentation

Docstring tweaks for io.vasp.inputs and format tweaks for some other parts by @DanielYang59 in #3996
Replace HTTP URLs with HTTPS, avoid from pytest import raises/mark by @DanielYang59 in #4021
Fix incorrect attribute name in Lobster.outputs.Cohpcar docstring by @DanielYang59 in #4039

🧹 House-Keeping

Use strict=True with zip to ensure length equality by @DanielYang59 in #4011

🚀 Performance

add LRU cache to structure matcher by @kbuma in #4036

🚧 CI

Install optional boltztrap, vampire and openbabel in CI by @DanielYang59 in #3985

💡 Refactoring

Make AimsSpeciesFile a dataclass by @tpurcell90 in #4054

🧪 Tests

Remove the skip mark for test_delta_func by @njzjz in #4014
Recover commented out code in tests and mark with pytest.mark.skip instead by @DanielYang59 in #4027
Add unit test for io.vasp.help by @DanielYang59 in #4020

🧹 Linting

Fix failing ruff PT001 on master by @DanielYang59 in #4003
Fix fixable ruff rules by @DanielYang59 in #4015
Fix S101, replace all assert in code base (except for tests) by @DanielYang59 in #4017
Fix ruff PLC0206 and PLR6104 by @janosh in #4035

🏥 Package Health

Drop Python 3.9 support by @DanielYang59 in #4009
Avoid importing namespace package pymatgen directly by @DanielYang59 in #4053

🏷️ Type Hints

Set kpoints in from_str method as integer in auto Gamma and Monkhorst modes by @DanielYang59 in #3994
Improve type annotations for io.lobster.{lobsterenv/outputs} by @DanielYang59 in #3887

🤷‍♂️ Other Changes

VaspInputSet.write_input: Improve error message by @yantar92 in #3999

New Contributors

@yantar92 made their first contribution in #3999
@kbuma made their first contribution in #4036

Full Changelog: v2024.8.9...v2024.9.10

pymatgen 2024.9.10 v2024.9.10 on Python PyPI