Bump pymatgen from 2024.3.1 to 2024.5.1

[dependabot[bot]]

Bumps pymatgen from 2024.3.1 to 2024.5.1.

Release notes

Sourced from pymatgen's releases.

v2024.5.1

What's Changed

🐛 Bug Fixes

• Fix OPTIMADE rester URL contruction and improve testing by @​ml-evs in materialsproject/pymatgen#3756
• Add fix for SFAC writer by @​stefsmeets in materialsproject/pymatgen#3779
• Fix LobsterSet by @​naik-aakash in materialsproject/pymatgen#3771
• Update vasprun.converged_ionic logic when EDIFFG=0, REDO of PR #3765 by @​matthewkuner in materialsproject/pymatgen#3783
• Fix for incorrect file path in tests/io/test_zeopp.py by @​AntObi in materialsproject/pymatgen#3784
• Fix for writing non-unique site labels in CifWriter by @​stefsmeets in materialsproject/pymatgen#3767
• Homogenize return type of Lattice.get_points_in_sphere to always be np.array(s) by @​janosh in materialsproject/pymatgen#3797

📖 Documentation

• Add note to documentation for usage of CrystalNN by @​JaGeo in materialsproject/pymatgen#3764
• Update to average Grüneisen documentation by @​JaGeo in materialsproject/pymatgen#3773
• Format doc strings by @​janosh in materialsproject/pymatgen#3790
• Imperative doc strings by @​janosh in materialsproject/pymatgen#3792

🧹 House-Keeping

• pyright fixes for ext/io/phonon/symmetry/transformations/util/vis/dev_scripts and improve io.lobster by @​DanielYang59 in materialsproject/pymatgen#3757
• Separate test files by modules and collect test files csv/cif into folders by @​DanielYang59 in materialsproject/pymatgen#3746

🚧 CI

• Officially support Python 3.12 and test in CI by @​janosh in materialsproject/pymatgen#3685

🏥 Package Health

• Remove gulp from package data, code base and CI tests by @​DanielYang59 in materialsproject/pymatgen#3789

🏷️ Type Hints

• Add type annotations for io.vasp.inputs/optics by @​DanielYang59 in materialsproject/pymatgen#3740
• pyright fixes by @​DanielYang59 in materialsproject/pymatgen#3777
• Convert kpts in Kpoints to Sequence[tuple] and set it as property by @​DanielYang59 in materialsproject/pymatgen#3758

🤷‍♂️ Other Changes

• add get_string->get_str alias for Poscar by @​timurbazhirov in materialsproject/pymatgen#3763
• Fix ruff FURB192 by @​janosh in materialsproject/pymatgen#3785

New Contributors

• @​timurbazhirov made their first contribution in materialsproject/pymatgen#3763
• @​AntObi made their first contribution in materialsproject/pymatgen#3784

Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2024.4.13...2024.5.1

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2024.5.1

🐛 Bug Fixes

• Fix OPTIMADE rester URL contruction and improve testing by @​ml-evs in materialsproject/pymatgen#3756
• Add fix for SFAC writer by @​stefsmeets in materialsproject/pymatgen#3779
• Fix LobsterSet by @​naik-aakash in materialsproject/pymatgen#3771
• Update vasprun.converged_ionic logic when EDIFFG=0, REDO of PR #3765 by @​matthewkuner in materialsproject/pymatgen#3783
• Fix for incorrect file path in tests/io/test_zeopp.py by @​AntObi in materialsproject/pymatgen#3784
• Fix for writing non-unique site labels in CifWriter by @​stefsmeets in materialsproject/pymatgen#3767
• Homogenize return type of Lattice.get_points_in_sphere to always be np.array(s) by @​janosh in materialsproject/pymatgen#3797

📖 Documentation

• Add note to documentation for usage of CrystalNN by @​JaGeo in materialsproject/pymatgen#3764
• Update to average Grüneisen documentation by @​JaGeo in materialsproject/pymatgen#3773
• Format doc strings by @​janosh in materialsproject/pymatgen#3790
• Imperative doc strings by @​janosh in materialsproject/pymatgen#3792

🧹 House-Keeping

• pyright fixes for ext/io/phonon/symmetry/transformations/util/vis/dev_scripts and improve io.lobster by @​DanielYang59 in materialsproject/pymatgen#3757
• Separate test files by modules and collect test files csv/cif into folders by @​DanielYang59 in materialsproject/pymatgen#3746

🚧 CI

• Officially support Python 3.12 and test in CI by @​janosh in materialsproject/pymatgen#3685

🏥 Package Health

• Remove gulp from package data, code base and CI tests by @​DanielYang59 in materialsproject/pymatgen#3789

🏷️ Type Hints

• Add type annotations for io.vasp.inputs/optics by @​DanielYang59 in materialsproject/pymatgen#3740
• pyright fixes by @​DanielYang59 in materialsproject/pymatgen#3777
• Convert kpts in Kpoints to Sequence[tuple] and set it as property by @​DanielYang59 in materialsproject/pymatgen#3758

🤷‍♂️ Other Changes

• add get_string->get_str alias for Poscar by @​timurbazhirov in materialsproject/pymatgen#3763
• Fix ruff FURB192 by @​janosh in materialsproject/pymatgen#3785

New Contributors

• @​timurbazhirov made their first contribution in materialsproject/pymatgen#3763
• @​AntObi made their first contribution in materialsproject/pymatgen#3784

Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2024.4.13...2024.5.1

... (truncated)

Commits

• a9667f7 v2024.5.1
• 1369689 Homogenize return type of Lattice.get_points_in_sphere to always be `np.arr...
• 9a3f714 format doc strings
• 28bd5df format "Returns:" doc strings for dicts
• c1a610c Officially support Python 3.12 and test in CI (#3685)
• 5c8b51c Imperative doc strings (#3792)
• 9964c4a Format doc strings (#3790)
• c9292ed Exclude gulp from package data (#3789)
• bf2f421 Convert kpts in Kpoints to Sequence[tuple] and set it as property (#3...
• e04444e format doc string Returns: sections
• Additional commits viewable in compare view

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