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v0.2.4

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@Andrew-S-Rosen Andrew-S-Rosen released this 02 Sep 05:23
· 2391 commits to main since this release

Summary

Changed

  • Updated VASP co-pilot rules and BulkSet.yaml in accordance with recent MP benchmarking (#849).
  • Moved fetch_atoms to quacc.schemas.

Fixed

  • VASP: Fixed a scenario where SIGMA was set to 0.05 if the user provided SIGMA > 0.05. This was supposed to happen when ISMEAR = 0 but was previously done when ISMEAR = -5, which is not influenced by SIGMA.
  • Fixed mp_relax_flow to use a @flow decorator instead of @job
  • Fixed the Q-Chem Quasi-IRC job to run as one @job instead of two.

What's Changed

  • Update workflow docs by @arosen93 in #843
  • Move fetch_atoms to quacc.schemas by @arosen93 in #844
  • Use .__wrapped__ in Q-Chem Quasi-IRC job by @arosen93 in #845
  • sourcery and ruff refactors by @arosen93 in #846
  • Use a @flow decorator on mp_relax_flow by @arosen93 in #847
  • Replaced os.getcwd() by @OmAximani0 in #848
  • format code with black, prettier and isort by @deepsource-autofix in #850
  • Update VASP co-pilot settings to address updates from MP benchmarking by @arosen93 in #849
  • Wrap docstrings by @arosen93 in #851
  • Add more docstrings for recipes by @arosen93 in #852

Full Changelog: v0.2.3...v0.2.4