Bump pymatgen from 2024.10.22 to 2024.10.27

[dependabot]

Bumps pymatgen from 2024.10.22 to 2024.10.27.

Release notes

Sourced from pymatgen's releases.

v2024.10.27

• Bug fix for parsing of dielectric calculations from vasprun.xml.

v2024.10.25

• VaspDir now supports nest directories. Also, supports non-object string returns.
• Bug fix for parsing of BSE vaspruns.xml.

Changelog

Sourced from pymatgen's changelog.

v2024.10.27

• Bug fix for parsing of dielectric calculations from vasprun.xml.

v2024.10.25

• VaspDir now supports nested directories. Also, supports returning strings where a parser is not defined.
• Bug fix for parsing of BSE vaspruns.xml.

v2024.10.21

• New pyamtgen.io.vasp.VaspDir class for easy navigation of VASP directories as pymatgen objects.
• Fix gaussian input parser (@​sio-salt)
• Fix: preserve site properties over cell transform (@​Lattay)
• Make Incar keys case insensitive, fix init Incar from dict val processing for str/float/int (@​DanielYang59)
• Fix: Preserve PBC info in AseAtomsAdaptor (@​jsukpark)
• Migrate ext.COD from mysql to REST API (@​DanielYang59)
• Fix: Parsing bugs in io.pwscf.PWInput (@​jsukpark)
• Fix arg passing in inverse property of SymmOp (@​DanielYang59)
• Add support for use_structure_charge keyword in FHI-aims input generator (@​ansobolev)
• Fix: savefig in pmg.cli.plot (@​DanielYang59)
• Fix: Volumetric data and XDATCAR parsing for monatomic structures (@​esoteric-ephemera)
• Support to aims format from Structure instance (@​ansobolev)
• Fix: Bugfix for Ion CO2(aq) reduced formula (@​rkingsbury)
• Replace deprecated ExpCellFilter with FrechetCellFilter (@​ab5424)

v2024.10.3

• Enable parsing of "SCF energy" and "Total energy" from QCOutput for Q-chem 6.1.1+. (@​Jaebeom-P)
• Fix dict equality check with numpy array (@​DanielYang59)
• Fix usage of strict=True for zip in cp2k.outputs (@​DanielYang59)
• Fix bug with species defaults (@​tpurcell90)
• SLME Bug Fixes (@​kavanase)

v2024.9.17.1

• Emergency release No. 2 to fix yet another regression in chempot diagram. (Thanks @​yang-ruoxi for fixing.)

v2024.9.17

• Emergency release to fix broken phase diagram plotting due to completely unnecessary refactoring. (Thanks @​yang-ruoxi for fixing.)

v2024.9.10

💥 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 materialsproject/pymatgen#4001
• DOS Fingerprints enhancements by @​naik-aakash in materialsproject/pymatgen#3946
• Add HSE-specific vdW parameters for dftd3 and dftd3-bj to MPHSERelaxSet. by @​hongyi-zhao in materialsproject/pymatgen#3955
• Add VASP setting for the dftd4 vdW functional and extend PBE_64 support. by @​hongyi-zhao in materialsproject/pymatgen#3967

... (truncated)

Commits

• 0e65d35 Update docs
• 0a27c68 Update changelog.
• 77dac22 Properly fix tests for bad vasprun dielectric.
• 203b354 Fix test regression.
• c18285f Streamline dielectric data parsing to reduce code duplication.
• 5f8aa5d Make parsing of vaspruns with dielectric functions less fragile. No good
• 6992aee Prevent unit test of boltztrap2 from modifying files in place (#4095)
• 49ebc52 Fix comment pass in Kpoints constructors (#4131)
• 42214bd Clean up neighbors.pyx variable name (#4134)
• 8991e77 Update docs
• Additional commits viewable in compare view

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