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Published October 26, 2023 | Version v0.3.6
Software Open

quacc – The Quantum Accelerator

Authors/Creators

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

Description

[0.3.6]

Added

  • Added a VASP_MIN_VERSION setting.

Fixed

  • Fixed VASP recipes to always respect calc_swaps by default.
  • Fixed setting multiple cores in Custodian for Q-Chem runs.

What's Changed

  • Update Parsl docs by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1035
  • Update index.md by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1041
  • Update jobflow instructions by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1042
  • Update docs by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1043
  • Bump covalent-hpc-plugin from 0.0.5 to 0.0.7 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1045
  • Bump emmet-core from 0.69.6 to 0.69.11 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1046
  • Bump torch from 2.0.1 to 2.1.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1047
  • Bump custodian from 2023.7.22 to 2023.10.9 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1048
  • style: format code with Black, isort and Prettier by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/1051
  • Bump maggma from 0.57.0 to 0.57.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1052
  • Bump parsl from 2023.9.25 to 2023.10.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1053
  • style: format code with Black, isort and Prettier by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/1054
  • Emphasize Parsl more in the docs by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1040
  • Always obey the user's calc_swaps in Vasp calculator. by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1056
  • Modify MP workflow to match that in atomate2 by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1033

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.3.5...v0.3.6

Other

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.3.6.zip

Files (31.8 MB)

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md5:13123329d63385523ae729e23b41443a
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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.3.6 (URL)