Bump pymatgen from 2024.1.27 to 2024.3.1

[dependabot[bot]]

Bumps pymatgen from 2024.1.27 to 2024.3.1.

Release notes

Sourced from pymatgen's releases.

v2024.3.1

What's Changed

🐛 Bug Fixes

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

🛠 Enhancements

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

📖 Documentation

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

🧹 House-Keeping

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

🧪 Tests

• Deprecate _parse_atomic_densities in BaderAnalysis and fix Bader test setup by @​DanielYang59 in materialsproject/pymatgen#3656

🏷️ Type Hints

• Improve INCAR tag check by @​DanielYang59 in materialsproject/pymatgen#3621

🤷‍♂️ Other Changes

• Avoid bader_caller from altering compressed file in place by @​DanielYang59 in materialsproject/pymatgen#3660

New Contributors

• @​matthewcarbone made their first contribution in materialsproject/pymatgen#3345
• @​packer-jp made their first contribution in materialsproject/pymatgen#3657

Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2024.2.23...v2024.3.1

v2024.2.23

What's Changed

🐛 Bug Fixes

• Modify BadInputSetWarning logic for relaxations of a likely metal by @​Andrew-S-Rosen in materialsproject/pymatgen#3634
• Fix Lobsterenv Bug by @​naik-aakash in materialsproject/pymatgen#3637
• [BugFix] Subclass Construction Locpot<:VolumetricData by @​jmmshn in materialsproject/pymatgen#3639
• Guard MSONAtoms definition behind ASE package availability by @​ml-evs in materialsproject/pymatgen#3645
• Remove properties from abivars dict as this breaks the interface with… by @​gmatteo in materialsproject/pymatgen#3642

🛠 Enhancements

• Add interface to icet SQS tools through SQSTransformation by @​esoteric-ephemera in materialsproject/pymatgen#3593
• Modified CifParser.check() as one possible solution for issue #3626 by @​kaueltzen in materialsproject/pymatgen#3628
• Add capability for Vasprun to read KPOINTS_OPT data by @​bfield1 in materialsproject/pymatgen#3509

🧪 Tests

• Compress test vasprun.xml files by @​DanielYang59 in materialsproject/pymatgen#3648

🤷‍♂️ Other Changes

• Alias VaspInputSet to VaspInputGenerator by @​janosh in materialsproject/pymatgen#3566

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2024.3.1

What's Changed

🐛 Bug Fixes

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

🛠 Enhancements

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

📖 Documentation

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

🧹 House-Keeping

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

🧪 Tests

• Deprecate _parse_atomic_densities in BaderAnalysis and fix Bader test setup by @​DanielYang59 in materialsproject/pymatgen#3656

🏷️ Type Hints

• Improve INCAR tag check by @​DanielYang59 in materialsproject/pymatgen#3621

🤷‍♂️ Other Changes

• Avoid bader_caller from altering compressed file in place by @​DanielYang59 in materialsproject/pymatgen#3660

New Contributors

• @​matthewcarbone made their first contribution in materialsproject/pymatgen#3345
• @​packer-jp made their first contribution in materialsproject/pymatgen#3657

Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2024.2.23...v2024.3.1

v2024.2.23

🐛 Bug Fixes

• Remove properties from abivars dict as this breaks the interface with… by @​gmatteo in materialsproject/pymatgen#3642

... (truncated)

Commits

• 442d740 v2024.3.1
• 83806df Avoid bader_caller from altering compressed file in place (#3660)
• d07164f Fix RuntimeError triggered in CI of downstream packages (#3664)
• 8fd181b Remove BadPoscarWarning when POSCAR elements set by POTCAR (#3662)
• 512813d Fix installation.md formatting (#3661)
• 54f2dd2 Update reqs.
• d871fdf use np.eye(3) instead of [[1, 0, 0], [0, 1, 0], [0, 0, 1]] for identity matri...
• 3f07cc4 [WIP] Fixed get_niggli_reduced_lattice (#3657)
• 4179377 Remove rounding during FEFF writing (#3345)
• d490eff Deprecate _parse_atomic_densities in BaderAnalysis and fix Bader test s...
• Additional commits viewable in compare view

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