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Bump pymatgen from 2022.10.22 to 2022.11.1 #187

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merged 1 commit into from
Nov 8, 2022

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@dependabot dependabot bot commented on behalf of github Nov 7, 2022

Bumps pymatgen from 2022.10.22 to 2022.11.1.

Release notes

Sourced from pymatgen's releases.

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.

v2022.11.1

  • 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
  • 8bc18da Update docs
  • e59ef11 Update changelog.
  • 486cb57 Add option to just compute m3gnet energy and not m3gnet relax. Much
  • af225f0 Add tqdm to Enum energy calculations to show progress.
  • ece9949 fix all pydocstyle D202 (#2715)
  • c1f1e95 Merge pull request #2708 from materialsproject/single-ci-tests-file
  • f6b3b00 Merge branch 'master' into single-ci-tests-file
  • 5712074 pin h5py==3.6.0 to fix Fatal Python error: Aborted
  • 455c17a Merge pull request #2713 from materialsproject/structure-to
  • c35bce5 test_to_from_file_string() left tmp files lying around when crashing, use mon...
  • Additional commits viewable in compare view

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.10.22 to 2022.11.1.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.10.22...v2022.11.1)

---
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 the dependencies Pull requests that update a dependency file label Nov 7, 2022
@mattmcdermott mattmcdermott merged commit 1d79629 into main Nov 8, 2022
@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2022.11.1 branch November 8, 2022 23:06
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