There is a newer version of the record available.

Published August 19, 2023 | Version v0.2.0
Software Open

quacc – The Quantum Accelerator

Authors/Creators

  • 1. Department of Chemical and Biological Engineering Princeton University

Description

Summary

The 0.2.0 release of quacc introduces a very important update: workflow-agnostic decorators! Quacc now ships with @job, @flow, and @subflow decorators that map to your given workflow engine as specified in the quacc settings. This should make workflows more transferable between workflow engines. In fact, the workflows are 1:1 interoperable between Covalent and Parsl! 🥳

Quacc Covalent Parsl Jobflow Prefect
#!Python @job #!Python @ct.electron #!Python @python_app #!Python @job #!Python @task
#!Python @flow #!Python @ct.lattice N/A N/A #!Python @flow
#!Python @subflow #!Python @ct.electron(@ct.lattice) #!Python @join_app N/A #!Python @flow
Added
  • Added a quacc global setting, WORKFLOW_ENGINE, to set the workflow manager.
  • Added support for the new covalent-hpc-plugin in pyproject.toml.
Changed
  • Quacc recipes are now decorated with generic #!Python @job, #!Python @subflow, or #!Python @flow decorators to be workflow engine-agnostic.
  • Covalent is now an optional dependency to allow the base quacc package to be dependency-light.
  • Default VASP pseudopotentials changed to setups_pbe54.yaml.
  • Changed quacc.recipes.emt.jobflow and quacc.recipes.emt.prefect to quacc.recipes.emt._jobflow and quacc.recipes.emt._prefect
  • Changed the quacc[parsl] extras to install parsl[monitoring] instead of just parsl.
Fixed
  • Set LMAXMIX based on the Z value, not the s/p/d/f-block type.
  • Do not set automatically LMAXTAU to 8 for f-containing elements in Vasp calculator.
Removed
  • Removed quacc.recipes.emt.parsl since it is now obsolete.
  • Removed quacc config command-line option.
What's Changed

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.1.3...v0.2.0

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.2.0.zip

Files (8.1 MB)

Name Size Download all
md5:44788ca97886cd08eaf17cf17558deb3
8.1 MB Preview Download

Additional details

Related works

Is supplement to
https://github.com/Quantum-Accelerators/quacc/tree/v0.2.0 (URL)