Published October 11, 2024 | Version v0.11.7
Software Open

quacc – The Quantum Accelerator

Creators

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

Description

[0.11.7]

Added

  • New phonopy routines to handle fixed atoms

What's Changed

  • Bump emmet-core from 0.83.6 to 0.84.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2475
  • Bump prefect[dask] from 3.0.2 to 3.0.3 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2478
  • Bump pydantic from 2.9.1 to 2.9.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2476
  • Bump pymatgen from 2024.9.17 to 2024.9.17.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2477
  • Bump parsl[monitoring] from 2024.9.16 to 2024.9.23 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2479
  • Bump atomate2 from 0.0.14 to 0.0.16 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2480
  • Bump dask[distributed] from 2024.9.0 to 2024.9.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2481
  • Bump maggma from 0.69.3 to 0.69.4 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2482
  • Bump parsl[monitoring] from 2024.9.23 to 2024.9.30 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2484
  • Bump prefect[dask] from 3.0.3 to 3.0.4 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2483
  • fix doc of espresso.py by @yw-fang in https://github.com/Quantum-Accelerators/quacc/pull/2485
  • pre-commit autoupdate by @pre-commit-ci in https://github.com/Quantum-Accelerators/quacc/pull/2489
  • Bump pymatgen from 2024.9.17.1 to 2024.10.3 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2487
  • Bump parsl[monitoring] from 2024.9.30 to 2024.10.7 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2493
  • Bump maggma from 0.69.4 to 0.70.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2494
  • Bump prefect[dask] from 3.0.4 to 3.0.8 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2495
  • Add support for having non-displaced atoms in Phonopy routines by @tomdemeyere in https://github.com/Quantum-Accelerators/quacc/pull/2110

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.11.6...v0.11.7

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.11.7.zip

Files (34.4 MB)

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md5:45b77cf0cc9c54e732be9afffc50cdaf
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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.11.7 (URL)