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Bump pymatgen from 2022.0.17 to 2023.1.30 #259

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Bump pymatgen from 2022.0.17 to 2023.1.30 #259

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@dependabot dependabot bot commented on behalf of github Feb 6, 2023

Bumps pymatgen from 2022.0.17 to 2023.1.30.

Release notes

Sourced from pymatgen's releases.

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

New Contributors

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

v2022.11.7

... (truncated)

Changelog

Sourced from pymatgen's changelog.

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

  • 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

... (truncated)

Commits
  • 0a66334 Update docs
  • 47edbf8 Updated changelog.
  • 809685b Minor fix to get_element_profile (#2818)
  • 04b4d1f Raise ValueError when trying to create PhaseDiagram without entries (#2819)
  • ef98f0b Merge pull request #2806 from samblau/qchem
  • 83254b4 Merge branch 'master' into qchem
  • ad2416d Avoid NBO parsing issue when missing sections
  • 8f5a6f5 Added 4-color electronic band plot in BSDOSPlotter (#2799)
  • cd37811 Fix for ComputedEntry.__eq__ to allow more robust checking with new MP entr...
  • 8c72550 Merge branch 'master' into qchem
  • Additional commits viewable in compare view

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@dependabot
Bump pymatgen from 2022.0.17 to 2023.1.30
940c419 
Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.0.17 to 2023.1.30.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.0.17...v2023.1.30)

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

Superseded by #264.

@dependabot dependabot bot closed this Feb 27, 2023
@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2023.1.30 branch February 27, 2023 09:16
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