Bump pymatgen from 2024.7.18 to 2024.10.3

[dependabot[bot]]

Bumps pymatgen from 2024.7.18 to 2024.10.3.

Release notes

Sourced from pymatgen's releases.

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
• Add SOC & multiple PROCAR parsing functionalities by @​kavanase in materialsproject/pymatgen#3890
• Add modification to aims input to match atomate2 magnetic order script by @​tpurcell90 in materialsproject/pymatgen#3878

🐛 Bug Fixes

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

💥 Breaking Changes

• Pascal-case PMG_VASP_PSP_DIR_Error by @​janosh in materialsproject/pymatgen#4048

📖 Documentation

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

🧹 House-Keeping

... (truncated)

Changelog

Sourced from pymatgen's changelog.

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
• Add SOC & multiple PROCAR parsing functionalities by @​kavanase in materialsproject/pymatgen#3890
• Add modification to aims input to match atomate2 magnetic order script by @​tpurcell90 in materialsproject/pymatgen#3878

🐛 Bug Fixes

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

💥 Breaking Changes

• Pascal-case PMG_VASP_PSP_DIR_Error by @​janosh in materialsproject/pymatgen#4048

📖 Documentation

• Docstring tweaks for io.vasp.inputs and format tweaks for some other parts by @​DanielYang59 in materialsproject/pymatgen#3996
• Replace HTTP URLs with HTTPS, avoid from pytest import raises/mark by @​DanielYang59 in materialsproject/pymatgen#4021

... (truncated)

Commits

• 557277e Update docs
• 6000add Update changelog. Update version.
• 862fa35 Install BoltzTraP2 directly through uv (#4076)
• 4c76b58 Fix dict equality check with numpy array (#4086)
• 47b1b42 Fix usage of strict=True for zip in cp2k.outputs (#4084)
• b4bc03d Fix bug with species defaults (#4083)
• d81568b qchem.outputs.py change for FFOpt with Q-chem 6.1.1+ (#4087)
• fa62ff4 SLME Bug Fixes (#4082)
• e9ea813 Return bool instead of np.bool_ (#4074)
• ea7c339 Update addons.md (#4069)
• Additional commits viewable in compare view

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The following labels could not be found: dependency_updates.

[dependabot[bot]]

Superseded by #61.