materialsproject/pymatgen v2023.10.11

on GitHub

🐛 Bug Fixes

• Fix outdated setup.py find_namespace_packages and add test_egg_sources_txt_is_complete by @janosh in #3374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

🛠 Enhancements

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

📖 Documentation

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

🧹 House-Keeping

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

🧪 Tests

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

💥 Breaking Changes

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

🏷️ Type Hints

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

Full Changelog: v2023.10.4...v2023.10.11