Bump pymatgen from 2023.10.4 to 2023.10.11

[dependabot[bot]]

Bumps pymatgen from 2023.10.4 to 2023.10.11.

Release notes

Sourced from pymatgen's releases.

v2023.10.11

🐛 Bug Fixes

• Fix outdated setup.py find_namespace_packages and add test_egg_sources_txt_is_complete by @​janosh in materialsproject/pymatgen#3374
• release.yml add option to publish to TestPyPI by @​janosh in materialsproject/pymatgen#3375
• Fix wrong unit=eV in get_band_(skewness|kurtosis) doc string by @​janosh in materialsproject/pymatgen#3383
• Further updating POTCAR validation / identification by @​esoteric-ephemera in materialsproject/pymatgen#3392
• MatPESStaticSet.yaml set LMAXMIX: 6 by @​janosh in materialsproject/pymatgen#3400
• Fix type annotations in phonon/ and lammps/ by @​ab5424 in materialsproject/pymatgen#3401
• Fix OBAlign(includeH=False, symmetry=False) can't take keywords by @​janosh in materialsproject/pymatgen#3403

🛠 Enhancements

• New class to handle NcICOBILIST.lobster files by @​QuantumChemist in materialsproject/pymatgen#2878
• Add inplace: bool=True arg to Structure.apply_strain() by @​janosh in materialsproject/pymatgen#3376
• Add Structure.to_(conventional|primitive|cell) methods by @​janosh in materialsproject/pymatgen#3384
• Add SiteCollection.to_ase_atoms() by @​janosh in materialsproject/pymatgen#3389
• Add mode: Literal["w", "a", "wt", "at"] = "w" keyword to CifWriter.write_file() by @​janosh in materialsproject/pymatgen#3399

📖 Documentation

• Add docs/fetch_pmg_contributors.py script by @​janosh in materialsproject/pymatgen#3387

🧹 House-Keeping

• Fix ruff FURB violations by @​janosh in materialsproject/pymatgen#3382
• Remove deprecated module pymatgen/util/convergence.py by @​janosh in materialsproject/pymatgen#3388
• Remove pylint: disable comments by @​janosh in materialsproject/pymatgen#3390
• Fix ruff N806 by @​janosh in materialsproject/pymatgen#3394

🧪 Tests

• Update incar_parameters.json to allow ISIF=8 by @​matthewkuner in materialsproject/pymatgen#3381
• Add test_potcar_summary_stats() by @​janosh in materialsproject/pymatgen#3395
• Mirror atomate2 fix and improve MPScanRelaxSet.test_kspacing edge case coverage by @​janosh in materialsproject/pymatgen#3396

💥 Breaking Changes

• Breaking: snake_case FiestaInput keywords and class attributes by @​janosh in materialsproject/pymatgen#3386
• Ion: default hydrates=False in reduced_formula by @​rkingsbury in materialsproject/pymatgen#3350

🏷️ Type Hints

• Add type annotations to io/lammps by @​ab5424 in materialsproject/pymatgen#3379
• Add type annotations to phonon by @​ab5424 in materialsproject/pymatgen#3393

Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2023.10.4...v2023.10.11

Changelog

Sourced from pymatgen's changelog.

v2023.10.11

🐛 Bug Fixes

• Fix outdated setup.py find_namespace_packages and add test_egg_sources_txt_is_complete by @​janosh in materialsproject/pymatgen#3374
• release.yml add option to publish to TestPyPI by @​janosh in materialsproject/pymatgen#3375
• Fix wrong unit=eV in get_band_(skewness|kurtosis) doc string by @​janosh in materialsproject/pymatgen#3383
• Further updating POTCAR validation / identification by @​esoteric-ephemera in materialsproject/pymatgen#3392
• MatPESStaticSet.yaml set LMAXMIX: 6 by @​janosh in materialsproject/pymatgen#3400
• Fix type annotations in phonon/ and lammps/ by @​ab5424 in materialsproject/pymatgen#3401
• Fix OBAlign(includeH=False, symmetry=False) can't take keywords by @​janosh in materialsproject/pymatgen#3403

🛠 Enhancements

• New class to handle NcICOBILIST.lobster files by @​QuantumChemist in materialsproject/pymatgen#2878
• Add inplace: bool=True arg to Structure.apply_strain() by @​janosh in materialsproject/pymatgen#3376
• Add Structure.to_(conventional|primitive|cell) methods by @​janosh in materialsproject/pymatgen#3384
• Add SiteCollection.to_ase_atoms() by @​janosh in materialsproject/pymatgen#3389
• Add mode: Literal["w", "a", "wt", "at"] = "w" keyword to CifWriter.write_file() by @​janosh in materialsproject/pymatgen#3399

📖 Documentation

• Add docs/fetch_pmg_contributors.py script by @​janosh in materialsproject/pymatgen#3387

🧹 House-Keeping

• Fix ruff FURB violations by @​janosh in materialsproject/pymatgen#3382
• Remove deprecated module pymatgen/util/convergence.py by @​janosh in materialsproject/pymatgen#3388
• Remove pylint: disable comments by @​janosh in materialsproject/pymatgen#3390
• Fix ruff N806 by @​janosh in materialsproject/pymatgen#3394

🧪 Tests

• Update incar_parameters.json to allow ISIF=8 by @​matthewkuner in materialsproject/pymatgen#3381
• Add test_potcar_summary_stats() by @​janosh in materialsproject/pymatgen#3395
• Mirror atomate2 fix and improve MPScanRelaxSet.test_kspacing edge case coverage by @​janosh in materialsproject/pymatgen#3396

💥 Breaking Changes

• Breaking: snake_case FiestaInput keywords and class attributes by @​janosh in materialsproject/pymatgen#3386
• Ion: default hydrates=False in reduced_formula by @​rkingsbury in materialsproject/pymatgen#3350

🏷️ Type Hints

• Add type annotations to io/lammps by @​ab5424 in materialsproject/pymatgen#3379
• Add type annotations to phonon by @​ab5424 in materialsproject/pymatgen#3393

Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2023.10.4...v2023.10.11

Commits

• 15dc77d v2023.10.11
• 6e7e8f0 Fix OBAlign(includeH=False, symmetry=False) can't take keywords (#3403)
• b9a4ef4 Revert Self usage (#3401)
• 38db1dd MatPESStaticSet.yaml set LMAXMIX: 6 (#3400)
• 92d00cd add TODO comment re overwriting blocks with equal headers in CifFile.from_str()
• 63d7605 Add mode: Literal["w", "a", "wt", "at"] = "w" keyword to `CifWriter.write_f...
• c818aa7 mirror atomate2 fix and improve test_kspacing edge case coverage (#3396)
• 30d11bb clean up verbose use of plotly.graph_objects API
• c7e0355 Further updating POTCAR validation / identification (#3392)
• 14a6c56 Fix ruff N806 (#3394)
• Additional commits viewable in compare view

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