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Bump pymatgen from 2022.10.22 to 2022.11.7 #51

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merged 1 commit into from Nov 21, 2022

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@dependabot dependabot bot commented on behalf of github Nov 21, 2022

Bumps pymatgen from 2022.10.22 to 2022.11.7.

Release notes

Sourced from pymatgen's releases.

v2022.11.7

What's Changed

New Contributors

Full Changelog: materialsproject/pymatgen@v2022.11.1...v2022.11.7

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.
Changelog

Sourced from pymatgen's changelog.

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.
Commits
  • 6b520e3 Do not introduce zero magmoms in SpacegroupAnalyzer (#2727)
  • c70a590 Merge pull request #2728 from materialsproject/fix-release-wf
  • 32068db fix test_entry_like() not including all subclasses
  • 205ea3e pin up spglib>=2.0.2 to fix CI segfault
  • 31b4191 fix copy-paste error continue-on-error: true in test.yml's pytest step
  • fee74a3 remove deprecated setup_requires from setup.py
  • 33bb516 merge .github/workflows/release.yml into test.yml
  • d17a0f4 VaspInputSet couldn't write cif structures (#2721)
  • c7fe7f5 Release v2022.11.7 (#2726)
  • ffbebce Merge pull request #2724 from materialsproject/gh-2723
  • Additional commits viewable in compare view

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.10.22 to 2022.11.7.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.10.22...v2022.11.7)

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

Signed-off-by: dependabot[bot] <support@github.com>
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codecov bot commented Nov 21, 2022

Codecov Report

Base: 89.26% // Head: 89.26% // No change to project coverage 👍

Coverage data is based on head (3b35649) compared to base (0378541).
Patch has no changes to coverable lines.

Additional details and impacted files
@@           Coverage Diff           @@
##             main      #51   +/-   ##
=======================================
  Coverage   89.26%   89.26%           
=======================================
  Files          10       10           
  Lines        1369     1369           
  Branches      207      207           
=======================================
  Hits         1222     1222           
  Misses         93       93           
  Partials       54       54           

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@jmmshn jmmshn merged commit e885d6f into main Nov 21, 2022
@jmmshn jmmshn deleted the dependabot/pip/pymatgen-2022.11.7 branch November 21, 2022 22:07
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