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Bump pymatgen from 2022.0.17 to 2023.2.22 #264

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Bump pymatgen from 2022.0.17 to 2023.2.22 #264

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@dependabot dependabot bot commented on behalf of github Feb 27, 2023

Bumps pymatgen from 2022.0.17 to 2023.2.22.

Release notes

Sourced from pymatgen's releases.

v2023.2.22

What's Changed

Full Changelog: materialsproject/pymatgen@v2023.1.30...v2023.2.22

v2023.1.30

No release notes provided.

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

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2023.2.22

  • PR #2848 from @​ml-evs ml-evs/update_optimade_aliases Currently OptimadeRester defaults to an outdated list of OPTIMADE database URLs (several of which fail) and the design of the class is such that refreshing these aliases can only be done post-init which means they will not be used if the user provides their own filtered list of aliases, without doing some extra work. This PR refreshes the vendored list of aliases (which should be much more stable now since their initial addition 2 years ago), and also adds the option to refresh the aliases on initialization of the class. This currently affects the pymatgen OPTIMADE tutorials at https://github.com/Materials-Consortia/optimade-tutorial-exercises.

v2023.1.30

  • PR #2806 from @​samblau qchem
    • Major changes to Q-Chem IO (inputs.py and outputs.py) to accommodate differences and new features in version 6+
    • Additional parsing capabilities for HOMO/LUMO, dipoles, NBO info (hyperbonds and 3C bonds) in outputs.py
    • Utility for processing a parsed binary Hessian scratch file
    • Overdue updates to default values in sets.py and new defaults associated with differences and new features in Q-Chem 6+
  • PR #2814 from @​jmmshn patch_dos

    Added Convenience to obtain the normalized CompleteDos object

    Added tests to make sure calling it multiple time still only gives one result.

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

... (truncated)

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@dependabot
Bump pymatgen from 2022.0.17 to 2023.2.22
8da8d29 
Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.0.17 to 2023.2.22.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.0.17...v2023.2.22)

---
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 Feb 27, 2023
@dependabot dependabot bot mentioned this pull request Feb 27, 2023
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dependabot bot commented on behalf of github Mar 6, 2023

Superseded by #265.

@dependabot dependabot bot closed this Mar 6, 2023
@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2023.2.22 branch March 6, 2023 09:57
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