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@Andrew-S-Rosen Andrew-S-Rosen released this 05 Jan 04:44
· 1404 commits to main since this release
v0.5.1
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[0.5.1]

Added

  • Adds a new ase_relax_job for ORCA
  • Adds a new relax_job and post_processing_job for Quantum Espresso
  • quacc.wflow_tools.customizers.strip_decorator and quacc.wflow_tools.customizers.redecorate are imported in the base __init__.py for easy user access
  • The CLI now has color

Changed

  • The test suite's SCRATCH_DIR and RESULTS_DIR are now fixed to a given location
  • The default Espresso preset has been changed to "sssp_1.3.0_pbe_efficiency"
  • To remove calculator defaults entirely, quacc.Remove is recommended in place of None
  • The quacc.wflow_tools.customizers.strip_decorator function is recommended instead of calling .__wrapped__

Fixed

  • Fixed Dask subflows that were calling .compute()
  • Fixed various bugs in the Espresso calculator and recipes
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