pypi atomate2 0.0.14
v0.0.14

latest releases: 0.0.18, 0.0.17, 0.0.16...
8 months ago

New Features ๐ŸŽ‰

Bug Fixes ๐Ÿ›

  • Skip final LDAU/J/L/MAGMOM updates and fix setting MAGMOM via user_incar_settings by @JonathanSchmidt1 in #648
  • Prep for next pymatgen release by @janosh in #690
  • [bug fix] SC Matrix Checking Logic by @jmmshn in #704
  • Fix elastic conventional structure by @mjwen in #706
  • Add KspacingMetalHandler to VASP _DEFAULT_HANDLERS by @janosh in #600
  • Fix import error [ijson] by @naik-aakash in #708
  • Print invalid value and list valid ones in PhononMaker error messages by @janosh in #728
  • Update minimum monty version, allow newer pydantic by @mkhorton in #720
  • Fix phonon + Lobster flow by removing magmoms before passing to phonopy by @naik-aakash in #751
  • Fix MP query by @utf in #755

Enhancements ๐Ÿ› 

  • add directory of task doc generation to phonon schema by @JaGeo in #674
  • Ensure MP VASP sets don't use auto_ismear, few other fixes by @esoteric-ephemera in #673
  • Schema update > Update plot example LOBSTER workflow by @naik-aakash in #682
  • Modify BadInputSetWarning logic for relaxations of a likely metal by @Andrew-S-Rosen in #727
  • Define MLFF Enum to ensure consistent force field names by @janosh in #729

Documentation ๐Ÿ“–

House-Keeping ๐Ÿงน

  • Address TODO re missing asserts in test_elastic_wf_with_mace() by @janosh in #679
  • Update lobsterpy version by @naik-aakash in #683
  • Fix all ruff PT011 (not checking error message when testing exceptions) by @janosh in #698

New Contributors

Full Changelog: v0.0.13...v0.0.14

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