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Published December 14, 2023 | Version v0.4.5
Software Open

quacc – The Quantum Accelerator

Authors/Creators

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

Description

[0.4.5]

Added

  • Added ML interatomic potential recipes

Changed

  • ASE optimization log files and pickle files are written to disk by default
  • Deprecated the old Q-Chem recipes and replaced them with the updated versions

Removed

  • Officially drop support of the Prefect workflow engine

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.4.5.zip

Files (45.8 MB)

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md5:7e8e660785fc8ce3e2efc427b5361699
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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.4.5 (URL)