github materialsproject/pymatgen v2022.3.7

latest releases: v2024.4.13, v2024.4.12, v2024.3.1...
2 years ago
  • Add VASP WSWQ file parsing, PR #2439 from @jmmshn
  • Improve chemical potential diagram plotting, PR #2447 from @mattmcdermott
  • Update to Lobster calculation settings, PR #2434 from @JaGeo master
  • Allow non-integer G-vector cut-off values when parsing WAVECAR, PR #2410 from @arosen93
  • Fix for Structure.from_file when file is in YAML format from @janosh fix-structure-from-yml
  • Update of linter configuration, PR #2440 from @janosh
  • Update to ChemEnv citation, PR #2448 from @JaGeo
  • Type annotation fix, PR #2432 from @janosh
  • Documentation fix for Structure.apply_operation, PR #2433 from @janosh
  • Add caching to compatibility classes as speed optimization, PR #2450 from @munrojm

This release was previously intended for v2022.2.25.

Important note: an update to a library that pymatgen depends upon has led to the
~/.pmgrc.yml configuration file being corrupted for many users. If you are affected,
you may need to re-generate this file. This issue should now be fixed and not re-occur.

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