Bump pymatgen from 2023.7.20 to 2023.11.12

[dependabot[bot]]

Bumps pymatgen from 2023.7.20 to 2023.11.12.

Release notes

Sourced from pymatgen's releases.

v2023.11.12

🐛 Bug Fixes

• Hot fix: pymatgen package missing potcar-summary-stats.json.bz2 by @​janosh in materialsproject/pymatgen#3468

🛠 Enhancements

• Add Composition.charge and charge_balanced properties by @​janosh in materialsproject/pymatgen#3471

v2023.11.10

🐛 Bug Fixes

• Fix LobsterMatrices calculated incorrectly by @​naik-aakash in materialsproject/pymatgen#3407
• Fix test_relax_chgnet by @​janosh in materialsproject/pymatgen#3417
• Breaking: return sum of Species with matching Element in Composition.__getitem__ by @​janosh in materialsproject/pymatgen#3427
• Update inputs.py by @​RedStar-Iron in materialsproject/pymatgen#3430
• Fix lattice velocities formatting by @​gpetretto in materialsproject/pymatgen#3433
• Fix lobsterin dict inheritance and treat \t in lobsterins correctly by @​JaGeo in materialsproject/pymatgen#3439
• Fix BSPlotterProjected.get_elt_projected_plots by @​janosh in materialsproject/pymatgen#3451
• Fix Atoms.cluster_from_file() in io.feff.inputs giving wrong number of atoms by @​kaifengZheng in materialsproject/pymatgen#3426
• Write test-created files to temporary directory, don't pollute test dir by @​janosh in materialsproject/pymatgen#3454
• Issue stronger warning if bader is run without the AECCARs by @​janosh in materialsproject/pymatgen#3458
• Fix Vasprun not interpreting float overflow as nan by @​tawe141 in materialsproject/pymatgen#3452
• Aims bug fixes by @​tpurcell90 in materialsproject/pymatgen#3466

🛠 Enhancements

• Add LobsterMatrices parser to lobster.io.outputs by @​naik-aakash in materialsproject/pymatgen#3361
• Propagate site labels in SymmetrizedStructure() by @​stefsmeets in materialsproject/pymatgen#3423
• Add lattice velocities to Poscar by @​gpetretto in materialsproject/pymatgen#3428
• Add summary_stats key to Vasprun.potcar_spec by @​esoteric-ephemera in materialsproject/pymatgen#3434
• Deprecate CifParser.get_structures() in favor of new parse_structures in which primitive defaults to False by @​janosh in materialsproject/pymatgen#3419
• FHI-aims IO Parsers by @​tpurcell90 in materialsproject/pymatgen#3435

🧹 House-Keeping

• Rename Poscar.from_file() check_for_POTCAR to check_for_potcar by @​janosh in materialsproject/pymatgen#3406
• Remove warning in cohp module by @​JaGeo in materialsproject/pymatgen#3418
• Drop black for ruff format by @​janosh in materialsproject/pymatgen#3420
• Refresh OPTIMADE aliases and update docstrings by @​ml-evs in materialsproject/pymatgen#3447
• Use convenience exports from pymatgen/core/__init__.py where no risk of circular imports by @​janosh in materialsproject/pymatgen#3461
• Move needlessly function-scoped imports to module scope by @​janosh in materialsproject/pymatgen#3462
• Module-scoped imports by @​janosh in materialsproject/pymatgen#3464

🤷‍♂️ Other Changes

• Create jekyll-gh-pages.yml by @​shyuep in materialsproject/pymatgen#3410
• Make from_(str|file) (static->class)methods by @​janosh in materialsproject/pymatgen#3429

New Contributors

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2023.11.12

🐛 Bug Fixes

• Hot fix: pymatgen package missing potcar-summary-stats.json.bz2 by @​janosh in materialsproject/pymatgen#3468

🛠 Enhancements

• Add Composition.charge and charge_balanced properties by @​janosh in materialsproject/pymatgen#3471

v2023.11.10

🐛 Bug Fixes

• Fix LobsterMatrices calculated incorrectly by @​naik-aakash in materialsproject/pymatgen#3407
• Fix test_relax_chgnet by @​janosh in materialsproject/pymatgen#3417
• Breaking: return sum of Species with matching Element in Composition.__getitem__ by @​janosh in materialsproject/pymatgen#3427
• Update inputs.py by @​RedStar-Iron in materialsproject/pymatgen#3430
• Fix lattice velocities formatting by @​gpetretto in materialsproject/pymatgen#3433
• Fix lobsterin dict inheritance and treat \t in lobsterins correctly by @​JaGeo in materialsproject/pymatgen#3439
• Fix BSPlotterProjected.get_elt_projected_plots by @​janosh in materialsproject/pymatgen#3451
• Fix Atoms.cluster_from_file() in io.feff.inputs giving wrong number of atoms by @​kaifengZheng in materialsproject/pymatgen#3426
• Write test-created files to temporary directory, don't pollute test dir by @​janosh in materialsproject/pymatgen#3454
• Issue stronger warning if bader is run without the AECCARs by @​janosh in materialsproject/pymatgen#3458
• Fix Vasprun not interpreting float overflow as nan by @​tawe141 in materialsproject/pymatgen#3452
• Aims bug fixes by @​tpurcell90 in materialsproject/pymatgen#3466

🛠 Enhancements

• Add LobsterMatrices parser to lobster.io.outputs by @​naik-aakash in materialsproject/pymatgen#3361
• Propagate site labels in SymmetrizedStructure() by @​stefsmeets in materialsproject/pymatgen#3423
• Add lattice velocities to Poscar by @​gpetretto in materialsproject/pymatgen#3428
• Add summary_stats key to Vasprun.potcar_spec by @​esoteric-ephemera in materialsproject/pymatgen#3434
• Deprecate CifParser.get_structures() in favor of new parse_structures in which primitive defaults to False by @​janosh in materialsproject/pymatgen#3419
• FHI-aims IO Parsers by @​tpurcell90 in materialsproject/pymatgen#3435

🧹 House-Keeping

• Rename Poscar.from_file() check_for_POTCAR to check_for_potcar by @​janosh in materialsproject/pymatgen#3406
• Remove warning in cohp module by @​JaGeo in materialsproject/pymatgen#3418
• Drop black for ruff format by @​janosh in materialsproject/pymatgen#3420
• Refresh OPTIMADE aliases and update docstrings by @​ml-evs in materialsproject/pymatgen#3447
• Use convenience exports from pymatgen/core/__init__.py where no risk of circular imports by @​janosh in materialsproject/pymatgen#3461
• Move needlessly function-scoped imports to module scope by @​janosh in materialsproject/pymatgen#3462
• Module-scoped imports by @​janosh in materialsproject/pymatgen#3464

🤷‍♂️ Other Changes

• Create jekyll-gh-pages.yml by @​shyuep in materialsproject/pymatgen#3410
• Make from_(str|file) (static->class)methods by @​janosh in materialsproject/pymatgen#3429

... (truncated)

Commits

• 7c5c79f v2023.11.12
• 012aacb fix TestAdfInput.test_main TypeError: unsupported operand type(s) for /: 'str...
• 90e95e2 rename single-letter vars like m->mol, a->pg_analyzer
• b263508 Add Composition.charge and charge_balanced` properties (#3471)
• 3fd37f5 analysis/local_env.py add type annotations
• e572750 Vasprun type hints
• f9625e5 Hot fix: pymatgen package missing potcar-summary-stats.json.bz2 (#3468)
• 3b7b410 v2023.11.10
• 3214fe0 f-strings
• d95e2ad limit oxi state float precision in Species str|repr to .2f
• Additional commits viewable in compare view

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Superseded by #190.