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@dependabot dependabot bot commented on behalf of github Jan 23, 2023

Bumps pymatgen from 2022.0.17 to 2023.1.20.

Release notes

Sourced from pymatgen's releases.

v2023.1.20

  • Passthrough kwargs support for Structure.from_file and Structure.from_str
  • Allow the frac_tolerance to be specified for rounding coordinates in CifParser.
  • PR #2803 from @​amkrajewski add_weightbasedfunctions

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.

v2023.1.20

  • Passthrough kwargs support for Structure.from_file and Structure.from_str
  • Allow the frac_tolerance to be specified for rounding coordinates in CifParser.
  • PR #2803 from @​amkrajewski add_weightbasedfunctions When working with metallic alloys, weight-fraction-based notations such as Ti64 / Ti-6V-4Al or NiTiNOL60 / Ni-40Ti are commonly employed in both industrial specifications and scientific literature. Regardless of the numerous downsides of this situation, including errors in scientific experiments or NLP-parsing when they are mistaken for atomic fractions or chemical formulas, being able to create a Composition object from them (under correct interpretation) would be a useful pymatgen feature.
    • Composition class method to initialize it from a dictionary of weight fractions
    • Composition property giving a dictionary of weight fractions
    • concise tests for the two above were added QChem: translate DMSO name in smd_solvent

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

... (truncated)

Commits
  • e513400 Update docs
  • 8e41277 Update docs.
  • c9e86e5 Update changelog.
  • d657e6d Allow kwargs passthrugh.
  • 1d7eb7d Merge branch 'master' of github.com:materialsproject/pymatgen
  • 8fa4dcd Add frac_tolerance to bypass the rounding of fracitonal coordinates.
  • d9b8697 Normalized DOS (#2808)
  • 582cb83 Unignore flake8 B028 and fix occurrences (#2807)
  • e1c075c raise ValueError instead of Exception in qchem lower_and_check_unique()
  • 2185207 use self-documenting doc strings f'{x=}'
  • Additional commits viewable in compare view

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.0.17 to 2023.1.20.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.0.17...v2023.1.20)

---
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 23, 2023
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dependabot bot commented on behalf of github Feb 6, 2023

Superseded by #259.

@dependabot dependabot bot closed this Feb 6, 2023
@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2023.1.20 branch February 6, 2023 09:02
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