materialsproject/pymatgen v2023.12.18

on GitHub

What's Changed

🐛 Bug Fixes

• Improve doc strings substitution_probability.py by @JaGeo in #3477
• Convert all FHI-aims stresses to be 3x3 instead of Voigt notation by @tpurcell90 in #3476
• Revert pymatgen/symmetry/groups.py module-scoped SymmOp import causing circular import by @janosh in #3486
• fix reciprocal_density in MPHSEBSSet and tests by @fraricci in #3499
• fix TypeError when attr force_field not exists by @xjf729 in #3495
• Fix pdplotter.show with matplotlib backend by @lbluque in #3493
• Fix legend label order in PhononBSPlotter.plot_compare() by @janosh in #3510

🛠 Enhancements

• Define PBE64Base.yaml for new VASP PBE_64 POTCARs by @janosh in #3470
• (Structure|Molecule).alphabetical_formula by @janosh in #3478
• Improvements to PhononDosPlotter and PhononBSPlotter by @janosh in #3479
• PhononDosPlotter.plot_dos() add support for existing plt.Axes by @janosh in #3487
• Allow Structure.interpolate to extrapolate by @kyledmiller in #3467
• Updates for Vasprun with MD simulations by @gpetretto in #3489
• Add gradient, Hessian, and orbital coeffs scratch file parsers to pymatgen.io.qchem.outputs by @Andrew-S-Rosen in #3483
• Add multipole parsing for Q-Chem IO by @espottesmith in #3490
• CifParser only warn about primitive default value change to False if not passed to parse_structures explicitly by @janosh in #3505
• PhononBSPlotter.plot_compare() add legend labels by @janosh in #3507
• Define arithmetic ops __add__ __sub__ __mul__ __neg__ __eq__ for PhononDos with tests by @janosh in #3511
• Equalize Phonon(Dos|BS)Plotter colors, allow custom plot settings per-DOS by @janosh in #3514
• Add bold flag to latexify by @janosh in #3516
• Composition raise ValueError if formula string is only numbers and spaces by @janosh in #3517
• Raise ValueError for float('NaN') in Composition by @janosh in #3519
• Add PhononDos.mae() and PhononBandStructure.has_imaginary_gamma_freq() methods by @janosh in #3520
• PhononDos.get_smeared_densities return unchanged for sigma=0 by @janosh in #3524
• Add PhononDos.get_last_peak() by @janosh in #3525

📖 Documentation

• QCInput: add docstrings for svp and pcm_nonels by @rkingsbury in #3522

🚀 Performance

• Avoid redirects in MPRester requests by @tschaume in #3496

🧪 Tests

• Fix weak __str__ tests across pymatgen by @janosh in #3472
• Test improvements by @janosh in #3497

🏷️ Type Hints

• ruff automatic type annotations by @janosh in #3498

New Contributors

• @kyledmiller made their first contribution in #3467

Full Changelog: v2023.11.12...v2023.12.18