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Published December 4, 2023 | Version 0.4.2
Software Open

quacc – The Quantum Accelerator

Creators

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

Description

[0.4.2]

Added

  • Added a Jenkins-based test suite that runs tests on HPC resources without mocking for Gaussian, GULP, ORCA, and VASP (minimal)
  • Added a TBLite phonon recipe

Changed

  • Changed the auto_kpts kwarg in the Vasp calculator to pmg_kpts
  • Internal refactoring of recipes to have a separate _base.py module when appropriate
  • Removed the unnecessary Atoms arg from the calc_setup function

Fixed

  • Fixed slow initial import (3 s --> 1 s)
  • Fixed a few broken type hints
  • Fixed functional and basis set strings in Gaussian recipes
  • Uses number of physical cores instead of logical cores as default for molecular DFT recipes

New Contributors

  • @janosh made their first contribution in https://github.com/Quantum-Accelerators/quacc/pull/1283

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.4.1...0.4.2

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-0.4.2.zip

Files (31.8 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/0.4.2 (URL)