materialsproject/pymatgen v2024.9.10

on GitHub

💥 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