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@dependabot dependabot bot commented on behalf of github Jan 16, 2023

Bumps pymatgen from 2022.0.17 to 2023.1.9.

Release notes

Sourced from pymatgen's releases.

v2023.1.9

What's Changed

New Contributors

Full Changelog: materialsproject/pymatgen@v2022.11.7...v2023.1.9

v2022.11.7

What's Changed

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2023.1.9

v2022.11.7

  • PR #2724 from @​janosh: raise ValueError in SpacegroupAnalyzer.get_symmetrized_structure() if spglib returns no symmetries
  • PR #2720 by @​utf: Fix tensor mapping
  • PR #2562 from @​sudarshanv01: In case the Fock-matrix and eigenvalues are requested by the user (though the flags scf_final_print or scf_print), outputs.py now allows parsing both these quantities.

v2022.11.1

  • Order of kwargs fmt and filename in Structure.to() swapped for ease of use (note: this can break codes that do not use these options as kwargs).
  • @​yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value.
  • EnumerateStructureTransformation now supports m3gnet_relax or m3gnet_static options.

v2022.10.22

  • Allow env settings to override .pmgrc.yaml (@​janosh)
  • Add EntryLike type (@​janosh)
  • Update spglib to 2.0+.
  • @​cnncnnzh Method to plot the atom-resolved phonon band structures.
  • @​jmmshn More Flexible reproduction of VASP's optical code
  • @​Ameyanagi Fix the sorting of the FEFF IO module to create ATOMS input.
  • @​JaGeo Extend the ThermalDisplacementMatrices class to read cif files in P1 format.
  • @​rkingsbury Changes to FEFF I/O to support the use of non-periodic input structures.
  • @​jmmshn Merge Waverder and Wavederf
  • @​jmmshn Set the structure_charge while parsing Potcar

v2022.9.21

v2022.9.8

  • @​janosh Add AirssProvider.as_dict
  • @​gpetretto Outcar parsing optimization.
  • @​ScottNotFound Adds res file io to handle results from airss searches
  • @​janosh Fixes the AttributeError currently raised when passing disordered structures to methods like get_cn() and get_bonded_structure() of CrystalNN and other NearNeighbors subclasses.

... (truncated)

Commits
  • 14e0538 Release v2023.1.9 (#2798)
  • a5a8d16 isort auto insert __future__ annotations import (#2797)
  • 0a48ae2 fix/ignore some mypy errors, still some left
  • e3e9cc3 Added a missing multi element POTCAR file and reverted the file loading chang...
  • 0d2062a Prefer generator over list comprehension where equivalent (#2793)
  • c1a7f5d Merge pull request #2792 from JaGeo/bug_fix
  • f31ab03 [pre-commit.ci] auto fixes from pre-commit.com hooks
  • 2495fc8 Change line
  • ffe67f6 Convert to periodic site
  • 811dd75 regex auto-type-annotate
  • Additional commits viewable in compare view

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.0.17 to 2023.1.9.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.0.17...v2023.1.9)

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

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Jan 16, 2023
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dependabot bot commented on behalf of github Jan 23, 2023

Superseded by #257.

@dependabot dependabot bot closed this Jan 23, 2023
@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2023.1.9 branch January 23, 2023 09:02
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