materialsproject/pymatgen v2023.10.3

on GitHub

What's Changed

🐛 Bug Fixes

• Revert openbabel.OBAlign() in molecule_matcher.py to use positional args for includeH, symmetry by @janosh in #3353
• Fix MPMD set bug by @MichaelWolloch in #3355
• Fix TestMPResterNewBasic + AseAtomsAdaptor test errors and TransformedStructure.from_snl overwriting hist variable by @janosh in #3362
• Fix TypeError: can only join an iterable with AECCAR in VolumetricData.write_file by @chiang-yuan in #3343

🛠 Enhancements

• Don't rely on jsanitize in Atoms <--> Structure object interconversion by @Andrew-S-Rosen in #3359
• Breaking: New method of POTCAR validation by @esoteric-ephemera in #3351
• Add alias .to_file() for .to() method of structures and molecules by @QuantumChemist in #3356
• Update POTCAR summary stats to include 6.4 POTCARs and add dev_script utils for future updates by @esoteric-ephemera in #3370

🧹 House-Keeping

• Chargemol minor refactor by @janosh in #3357
• Breaking typo fix: Targe(tt->t)edPenaltiedAbundanceChemenvStrategy by @janosh in #3360
• Fix undiscovered tests by @janosh in #3369

🏥 Package Health

• Bump min numpy to v1.25.0 by @janosh in #3352

New Contributors

• @esoteric-ephemera made their first contribution in #3351
• @QuantumChemist made their first contribution in #3356

Full Changelog: v2023.9.25...v2023.10.3