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Published July 31, 2024 | Version v0.11.0
Software Open

quacc – The Quantum Accelerator

Creators

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

Description

[0.11.0]

Added

  • Added support for HarmonicThermo as a thermochemistry method
  • Added a VASP frequency recipe

Changed

  • Overhauled schemas throughout quacc to improve maintainability. They are now classes (mostly) instead of functions.
  • Changed the thermo runner to a schema
  • Renamed the Q-Chem perturb IRC job to quasi_irc_job for internal consistency
  • Removed the preliminary relaxation steps from all phonon workflows for greater composability

Fixed

  • Fixed a crash when Espresso checked kpts and kspacing usage

Removed

  • Removed the Q-Chem quasi-IRC job since it was redundant with the perturb IRC job

What's Changed

  • Bump phonopy from 2.26.4 to 2.26.5 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2342
  • Bump dask[distributed] from 2024.7.0 to 2024.7.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2346
  • Bump mace-torch from 0.3.5 to 0.3.6 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2343
  • Bump pymatgen-analysis-defects from 2024.5.11 to 2024.7.19 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2344
  • Bump parsl[monitoring] from 2024.7.8 to 2024.7.15 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2345
  • Bump phonopy from 2.26.5 to 2.26.6 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2348
  • Bump pymatgen from 2024.6.10 to 2024.7.18 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2347
  • Bump jobflow from 0.1.17 to 0.1.18 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2350
  • Bump parsl[monitoring] from 2024.7.15 to 2024.7.22 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2351
  • Bump maggma from 0.69.0 to 0.69.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2352
  • Bump covalent-cloud from 0.65.1 to 0.73.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2358
  • Bump prefect[dask] from 2.19.8 to 2.19.9 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2359
  • Fix ValueError when checking kpts in Espresso module by @nerdwarrior in https://github.com/Quantum-Accelerators/quacc/pull/2361
  • Full schema refactoring by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2362
  • Specify keyword arguments explicitly by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2369
  • Bump monty from 2024.7.12 to 2024.7.30 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2370
  • Streamline quasi-IRC handling by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2373
  • Update pyproject.toml by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2374
  • Remove preliminary relax_job calls in phonon flows (joint with @nerdwarrior) by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2372

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.10.1...v0.11.0

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.11.0.zip

Files (36.2 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.11.0 (URL)