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Published July 9, 2023 | Version v0.1.1
Software Open

quacc – The Quantum Accelerator

Authors/Creators

  • 1. Department of Chemical and Biological Engineering Princeton University

Description

Added
  • Added a CHANGELOG.md file.
  • Added the quacc.recipes.emt.parsl module.
  • Added a CLI for quacc along with a quacc config option to configure Covalent appropriately upon install.
  • Added generic type hints for schemas.
  • Added a CREATE_UNIQUE_WORKDIR global setting to have quacc automatically make a unique working directory for each calculation.
Changed
  • The quacc directory is now found in a src basefolder.
  • All recipes now support the Atoms object being passed in as an AtomsSchema.
  • The slab_relax_job kwarg in recipes.emt.slabs and recipes.vasp.slabs workflows can no longer be set to None, as there are few situations where this would be desired.
  • Class-based recipes have been converted to functions since they don't save state or have inheritance.
Docs
  • Switched the docs from Furo to Material for MkDocs.
  • Expanded upon Parsl documentation.
  • Modified tutorials and added example configs for Slurm.
Fixed
  • Temporary directories are cleaned up after the run is completed.

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.1.1.zip

Files (6.5 MB)

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md5:2b5096f6f7c781e91f506065f3df16aa
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Additional details

Related works

Is supplement to
https://github.com/Quantum-Accelerators/quacc/tree/v0.1.1 (URL)