💥 **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](https://numpy.org/doc/stable/release/2.0.0-notes.html) 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](https://numpy.org/devdocs/dev/depending_on_numpy.html#build-time-dependency).
🛠 Enhancements
* Formatting customization for `PWInput` by jsukpark in https://github.com/materialsproject/pymatgen/pull/4001
* DOS Fingerprints enhancements by naik-aakash in https://github.com/materialsproject/pymatgen/pull/3946
* Add HSE-specific vdW parameters for dftd3 and dftd3-bj to MPHSERelaxSet. by hongyi-zhao in https://github.com/materialsproject/pymatgen/pull/3955
* Add VASP setting for the dftd4 vdW functional and extend PBE_64 support. by hongyi-zhao in https://github.com/materialsproject/pymatgen/pull/3967
* Add SOC & multiple `PROCAR` parsing functionalities by kavanase in https://github.com/materialsproject/pymatgen/pull/3890
* Add modification to aims input to match atomate2 magnetic order script by tpurcell90 in https://github.com/materialsproject/pymatgen/pull/3878
🐛 Bug Fixes
* Ion: fix CO2- and I3- parsing errors; enhance tests by rkingsbury in https://github.com/materialsproject/pymatgen/pull/3991
* Fix ruff PD901 and prefer `sum` over `len`+`if` by janosh in https://github.com/materialsproject/pymatgen/pull/4012
* Explicitly use `int64` in Numpy/cython code to avoid OS inconsistency by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3992
* Update `FermiDos.get_doping()` to be more robust by kavanase in https://github.com/materialsproject/pymatgen/pull/3879
* Fix missing `/src` in doc links to source code by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4032
* Fix `LNONCOLLINEAR` match in `Outcar` parser by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4034
* Fix in-place `VaspInput.incar` updates having no effect if `incar` is dict (not `Incar` instance) by janosh in https://github.com/materialsproject/pymatgen/pull/4052
* Fix typo in `Cp2kOutput.parse_hirshfeld` `add_site_property("hirshf[i->'']eld")` by janosh in https://github.com/materialsproject/pymatgen/pull/4055
* Fix `apply_operation(fractional=True)` by kavanase in https://github.com/materialsproject/pymatgen/pull/4057
💥 Breaking Changes
* Pascal-case `PMG_VASP_PSP_DIR_Error` by janosh in https://github.com/materialsproject/pymatgen/pull/4048
📖 Documentation
* Docstring tweaks for `io.vasp.inputs` and format tweaks for some other parts by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3996
* Replace HTTP URLs with HTTPS, avoid `from pytest import raises/mark` by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4021
* Fix incorrect attribute name in `Lobster.outputs.Cohpcar` docstring by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4039
🧹 House-Keeping
* Use `strict=True` with `zip` to ensure length equality by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4011
🚀 Performance
* add LRU cache to structure matcher by kbuma in https://github.com/materialsproject/pymatgen/pull/4036
🚧 CI
* Install optional boltztrap, vampire and openbabel in CI by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3985
💡 Refactoring
* Make AimsSpeciesFile a dataclass by tpurcell90 in https://github.com/materialsproject/pymatgen/pull/4054
🧪 Tests
* Remove the `skip` mark for `test_delta_func` by njzjz in https://github.com/materialsproject/pymatgen/pull/4014
* Recover commented out code in tests and mark with `pytest.mark.skip` instead by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4027
* Add unit test for `io.vasp.help` by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4020
🧹 Linting
* Fix failing ruff `PT001` on master by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4003
* Fix fixable `ruff` rules by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4015
* Fix `S101`, replace all `assert` in code base (except for tests) by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4017
* Fix `ruff` PLC0206 and PLR6104 by janosh in https://github.com/materialsproject/pymatgen/pull/4035
🏥 Package Health
* Drop Python 3.9 support by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4009
* Avoid importing namespace package `pymatgen` directly by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/4053
🏷️ Type Hints
* Set `kpoints` in `from_str` method as integer in auto Gamma and Monkhorst modes by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3994
* Improve type annotations for `io.lobster.{lobsterenv/outputs}` by DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3887
🤷♂️ Other Changes
* VaspInputSet.write_input: Improve error message by yantar92 in https://github.com/materialsproject/pymatgen/pull/3999
New Contributors
* yantar92 made their first contribution in https://github.com/materialsproject/pymatgen/pull/3999
* kbuma made their first contribution in https://github.com/materialsproject/pymatgen/pull/4036
**Full Changelog**: https://github.com/materialsproject/pymatgen/compare/v2024.8.9...v2024.9.10