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kjappelbaum / oximachinerunner

An easy API for using oximachine.
MIT License
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chore(deps): update pymatgen requirement from <2021 to <2024 #83

Closed dependabot[bot] closed 1 year ago

dependabot[bot] commented 1 year ago

Updates the requirements on pymatgen to permit the latest version.

Release notes

Sourced from pymatgen's releases.

v2023.1.9

What's Changed

New Contributors

Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2022.11.7...v2023.1.9

Changelog

Sourced from pymatgen's changelog.

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

v2022.9.21

v2022.9.8

  • @​janosh Add AirssProvider.as_dict
  • @​gpetretto Outcar parsing optimization.
  • @​ScottNotFound Adds res file io to handle results from airss searches
  • @​janosh Fixes the AttributeError currently raised when passing disordered structures to methods like get_cn() and get_bonded_structure() of CrystalNN and other NearNeighbors subclasses.

... (truncated)

Commits
  • 14e0538 Release v2023.1.9 (#2798)
  • a5a8d16 isort auto insert __future__ annotations import (#2797)
  • 0a48ae2 fix/ignore some mypy errors, still some left
  • e3e9cc3 Added a missing multi element POTCAR file and reverted the file loading chang...
  • 0d2062a Prefer generator over list comprehension where equivalent (#2793)
  • c1a7f5d Merge pull request #2792 from JaGeo/bug_fix
  • f31ab03 [pre-commit.ci] auto fixes from pre-commit.com hooks
  • 2495fc8 Change line
  • ffe67f6 Convert to periodic site
  • 811dd75 regex auto-type-annotate
  • Additional commits viewable in compare view


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dependabot[bot] commented 1 year ago

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