materialsproject/pymatgen v2024.3.1

on GitHub

What's Changed

🐛 Bug Fixes

• Fix BSPlotterProjected.get_projected_plots_dots_patom_pmorb fix set & list intersect by @janosh in #3651
• Remove rounding during FEFF writing by @matthewcarbone in #3345
• Fix get_niggli_reduced_lattice if entering A1 case by @packer-jp in #3657
• Remove BadPoscarWarning when POSCAR elements set by POTCAR by @esoteric-ephemera in #3662
• Fix RuntimeError triggered in CI of downstream packages by @janosh in #3664

🛠 Enhancements

• Kpoint.__eq__ and PhononBandStructureSymmLine.__eq__ methods + tests by @janosh in #3650
• LOBSTER IO improvements by @naik-aakash in #3649

📖 Documentation

• Lobsterout update doc-string to match renamed class variable by @naik-aakash in #3655
• Fix installation.md formatting by @Andrew-S-Rosen in #3661

🧹 House-Keeping

• Use np.eye(3) instead of [[1, 0, 0], [0, 1, 0], [0, 0, 1]] for identies by @janosh in #3659

🧪 Tests

• Deprecate _parse_atomic_densities in BaderAnalysis and fix Bader test setup by @DanielYang59 in #3656

🏷️ Type Hints

• Improve INCAR tag check by @DanielYang59 in #3621

🤷‍♂️ Other Changes

• Avoid bader_caller from altering compressed file in place by @DanielYang59 in #3660

New Contributors

• @matthewcarbone made their first contribution in #3345
• @packer-jp made their first contribution in #3657

Full Changelog: v2024.2.23...v2024.3.1