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Published January 12, 2024 | Version v0.6.0
Software Open

quacc – The Quantum Accelerator

Authors/Creators

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

Description

[0.6.0]

Added

  • A new grid_phonon recipe in Espresso (@tomdemeyere)
  • Preliminary support for the Prefect workflow engine, again, but this time without it breaking everything

Changed

  • Raised the default logger level from WARNING to INFO

Fixed

  • Codes calling Custodian can be used in Jupyter Notebooks
  • Fixed an error in the Espresso phonon_flow when using the master branch of ASE
  • Fixed a few erroneous type hints
  • Fixed the typer depenendecy in pyproject.toml to be typer[all] like it was supposed to be
  • Fixed a bug when passing decorator keyword arguments when using Dask

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.6.0.zip

Files (45.8 MB)

Name Size
md5:b25b43946c9564b600d0946733c1206d
45.8 MB Preview Download

Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.6.0 (URL)