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Published October 17, 2025 | Version v1.0.6
Software Open

quacc – The Quantum Accelerator

Authors/Creators

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

Description

[1.0.6]

Changed

  • Changed the default SYMPREC in the VASP relax_job to 1e-6 instead of 1e-8

What's Changed

  • Minor kwarg cleanup by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2967
  • Update custodian dependency version by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2968
  • Bump fairchem-core from 2.7.1 to 2.9.0 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2969
  • Bump covalent-cloud from 1.4.0 to 1.4.1 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2975
  • Bump parsl[monitoring] from 2025.9.29 to 2025.10.6 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2974
  • Bump prefect[dask] from 3.4.22 to 3.4.23 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2971
  • Bump emmet-core from 0.85.0 to 0.85.1 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2972
  • Bump pydantic from 2.11.10 to 2.12.1 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2973
  • Bump pydantic from 2.12.1 to 2.12.2 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2978
  • Refactor convergence check to include gradient handling by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2977
  • Bump parsl[monitoring] from 2025.10.6 to 2025.10.13 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2979
  • Bump dask[distributed] from 2025.9.1 to 2025.10.0 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2980
  • Bump pymatgen from 2025.6.14 to 2025.10.7 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2970
  • fix: update pytest-cov to >=7.0 and remove redundant coverage combine by @AitElBadaoui in https://github.com/Quantum-Accelerators/quacc/pull/2976
  • Bump shakenbreak from 3.4.2 to 3.4.3 by @dependabot[bot] in https://github.com/Quantum-Accelerators/quacc/pull/2982
  • Update symprec value from 1e-8 to 1e-6 in relax_job by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2983

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v1.0.5...v1.0.6

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v1.0.6.zip

Files (34.5 MB)

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md5:3cf9f796ee9c35aadcb9a4486a7e50ab
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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v1.0.6 (URL)

Software

Repository URL
https://github.com/Quantum-Accelerators/quacc