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Published February 10, 2024 | Version v0.6.5
Software Open

quacc – The Quantum Accelerator

Authors/Creators

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

Description

[0.6.5]

Added

  • PDOS jobs and flows for Espresso

Changed

  • Modified the Espresso results schema to be DB-compatible
  • The PRIMARY_STORE setting has changed to STORE and is now formatted more intuitively
  • Uses 2024 stable release of black

Fixed

  • Fixed usage of MontyStore as the data store option

Removed

  • Removed the deprecated "q-chem legacy" recipes

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.6.5.zip

Files (32.8 MB)

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md5:40e8687014093e9dea5fe920afc2b9a5
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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.6.5 (URL)