materialsproject/pymatgen v2024.4.12

on GitHub

What's Changed

🎉 New Features

• Add pymatgen.io.openff module by @orionarcher in #3729

🐛 Bug Fixes

• Fix blank line bug in io.res.ResWriter by @stefsmeets in #3671
• Reset label for sites changed by Structure.replace_species() by @stefsmeets in #3672
• Fix phonopy.get_pmg_structure site_properties key for magmoms by @JonathanSchmidt1 in #3679
• Improve Bandoverlaps parser by @naik-aakash in #3689
• Convert some staticmethod to classmethod by @DanielYang59 in #3710
• Correct units of Element.atomic_orbitals by @esoteric-ephemera in #3714
• Add a fix for if a parameter is None in AimsControlIn by @tpurcell90 in #3727
• Replace general raise Exception and add missing raise keyword by @DanielYang59 in #3728
• Fix ChemicalPotentialDiagram 2D plot not respecting formal_chempots setting by @uliaschauer in #3734
• Update ENCUT type to float in incar_parameters.json by @yuuukuma in #3741
• Clean up core.surface comments and docstrings by @DanielYang59 in #3691
• Fix io.cp2k.input.DataFile by @DanielYang59 in #3745

🛠 Enhancements

• Ensure MSONAtoms is indeed MSONable when Atoms.info is loaded with goodies by @Andrew-S-Rosen in #3670
• Generalize fatband plots from Lobster by @JaGeo in #3688
• Plotting of Multicenter COBIs by @JaGeo in #2926
• Support appending vectors to positions in XSF format by @mturiansky in #3704
• Define needs_u_correction(comp: CompositionLike) -> set[str] utility function by @janosh in #3703
• Add more flexibility to PhononDOSPlotter and PhononBSPlotter by @ab5424 in #3700
• Define ElementType enum in core/periodic_table.py by @janosh in #3726

📖 Documentation

• Reformat docstrings to Google style and add type annotations by @DanielYang59 in #3694

🧹 House-Keeping

• Breaking: all plot methods return plt.Axes by @janosh in #3749
• Clean up test files: VASP outputs by @DanielYang59 in #3653
• Clean up test files: VASP inputs by @DanielYang59 in #3674
• Clean up test files: dedicated VASP directories, xyz, mcif, cssr, exciting, wannier90 by @DanielYang59 in #3681
• Remove exception printing when importing phonopy by @lan496 in #3696
• Standardize test names: e.g. LatticeTestCase -> TestLattice by @janosh in #3693
• Clean up tests by @janosh in #3713
• Fix import order for if TYPE_CHECKING: block by @DanielYang59 in #3711
• Use Self type in Method Signatures by @DanielYang59 in #3705
• Remove deprecated analysis.interface, rename classes to PascalCase and rename with_* to from_* by @DanielYang59 in #3725
• Test EntrySet.ground_states and CIF writing in NEBSet.write_input by @janosh in #3732

🚀 Performance

• Migrate CI dependency installation from pip to uv by @janosh in #3675
• Dynamic __hash__ for BalancedReaction by @DanielYang59 in #3676

🚧 CI

• Prevent GitHub Actions from running docs-related CI on forks by @lan496 in #3697

🧪 Tests

• Clean up tests 2 by @janosh in #3716
• Remove unnecessary unittest.TestCase subclassing by @janosh in #3718

🔒 Security Fixes

• Avoid using exec in code by @DanielYang59 in #3736
• Avoid using eval, replace manual offset in enumerate and rename single letter variables by @DanielYang59 in #3739

🏷️ Type Hints

• Self return type on from_dict methods by @janosh in #3702
• Return self from Structure methods replace, substitute, remove_species, remove_sites by @janosh in #3706
• Self return type on Lattice methods by @janosh in #3707

🤷‍♂️ Other Changes

• os.path.(exists->isfile) by @janosh in #3690

New Contributors

• @JonathanSchmidt1 made their first contribution in #3679
• @uliaschauer made their first contribution in #3734

Full Changelog: v2024.3.1...v2024.4.12