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Bump pymatgen from 2024.10.29 to 2024.11.13 #927

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merged 1 commit into from
Dec 1, 2024

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Bumps pymatgen from 2024.10.29 to 2024.11.13.

Release notes

Sourced from pymatgen's releases.

v2024.11.13

  • CP2K fixes (@​janosh)
  • Fix borg.hive.SimpleVaspToComputedEntryDrone.assimilate ValueError when core file missing (@​DanielYang59)
  • Revert breaking analysis.local_env default_op_params/cn_opt_params rename (@​DanielYang59)
  • Added new Flag for AutoOxiStateDecorationTransformation (@​jmmshn)
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • Improve element mismatch handling with POTCAR for Poscar.from_file/str (@​DanielYang59)
  • Preprocess Structure Reduction Before Bulk Match (@​lan496)
  • Add min "thickness" check in CifParser to filter invalid structure which leads to infinite loop (@​DanielYang59)
Changelog

Sourced from pymatgen's changelog.

2024.11.13

  • CP2K fixes (@​janosh)
  • Fix borg.hive.SimpleVaspToComputedEntryDrone.assimilate ValueError when core file missing (@​DanielYang59)
  • Revert breaking analysis.local_env default_op_params/cn_opt_params rename (@​DanielYang59)
  • Added new Flag for AutoOxiStateDecorationTransformation (@​jmmshn)
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • Improve element mismatch handling with POTCAR for Poscar.from_file/str (@​DanielYang59)
  • Preprocess Structure Reduction Before Bulk Match (@​lan496)
  • Add min "thickness" check in CifParser to filter invalid structure which leads to infinite loop (@​DanielYang59)
Commits
  • aab23ff Update docs
  • 910e037 Merge branch 'master' of github.com:materialsproject/pymatgen
  • 05fcb53 Update changelog.
  • 5049409 Revert breaking analysis.local_env default_op_params/cn_opt_params rename...
  • 08dc6eb is_subgroup() modifications in SpaceGroup and PointGroup (#3941)
  • 704c9c9 Use binary distribution (wheels) to install pymatgen in test suite (#4073)
  • 179cdeb bump monty to use the monty.json import speedup patch, add import time re...
  • 65f52ea Add min "thickness" check in CifParser to filter invalid structure which le...
  • 40100e9 Improve element mismatch handling with POTCAR for Poscar.from_file/str (#4143)
  • cc63b81 Replace hard-coded np.allclose/isclose and math.isclose (for complex expr...
  • Additional commits viewable in compare view

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2024.10.29 to 2024.11.13.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/docs/CHANGES.md)
- [Commits](materialsproject/pymatgen@v2024.10.29...v2024.11.13)

---
updated-dependencies:
- dependency-name: pymatgen
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot added dependencies Pull requests that update a dependency file python Pull requests that update Python code labels Dec 1, 2024
@github-actions github-actions bot merged commit 976c4a8 into main Dec 1, 2024
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@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2024.11.13 branch December 1, 2024 09:22
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