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materialsvirtuallab / megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
BSD 3-Clause "New" or "Revised" License
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Bump pymatgen from 2022.2.1 to 2022.2.7 #345

Closed dependabot[bot] closed 2 years ago

dependabot[bot] commented 2 years ago

Bumps pymatgen from 2022.2.1 to 2022.2.7.

Changelog

Sourced from pymatgen's changelog.

v2022.2.7

  • Critical bug fix for pmgrc.yaml being overwritten in MPRester in a non-standard way.
  • Change in config file for Lobster basis. Removed the 2p orbitals for Be as they led to problems in our computations and probably should be optional during the projection. (@​JaGeo)
  • Return None for ISPIN=1 for Vasprun('vasprun.xml').complete_dos.spin_polarization.
Commits
  • c1335ef Update docs
  • 87da5d0 Update changelog
  • a60cd95 Attempt to fix overwrite of pmgrc.yaml in MPRester. #2421
  • 44d6070 Remove some redundant code
  • 68d9823 Merge branch 'master' of github.com:materialsproject/pymatgen
  • 81472c1 Better error message if parsing error occurs for pmgrc.yaml. #2421
  • 19a10fc Merge pull request #2420 from janosh/fix-get-crys-sys
  • 8ede104 get_crystal_system() better value check
  • c15fc41 test_get_crystal_system() assert raises on spg = 0
  • a510187 SpacegroupAnalyzer.get_crystal_system() raise on spg < 1
  • Additional commits viewable in compare view


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dependabot[bot] commented 2 years ago

A newer version of pymatgen exists, but since this PR has been edited by someone other than Dependabot I haven't updated it. You'll get a PR for the updated version as normal once this PR is merged.