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Published January 5, 2024 | Version v0.5.1
Software Open

quacc – The Quantum Accelerator

Authors/Creators

  • 1. Department of Chemical and Biological Engineering, Princeton University

Description

[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

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.5.1.zip

Files (45.8 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.5.1 (URL)