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Published March 7, 2024 | Version v0.6.10
Software Open

quacc – The Quantum Accelerator

Authors/Creators

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

Description

[0.6.10]

Fixed

  • Fixed pickle-ability of the schemas
  • Fixed multithreaded @task distribution with GULP, Espresso, and common phonon flow recipes
  • Fixed concurrency issues with VASP/Q-Chem due to refactoring

Removed

  • Removed the quacc.schemas.atoms._quacc_sanitize function

What's Changed

  • Make ESPRESSO compatible with chdir: False by @tomdemeyere in https://github.com/Quantum-Accelerators/quacc/pull/1822
  • ESPRESSO: fix failing dask tests when CHDIR: False by @tomdemeyere in https://github.com/Quantum-Accelerators/quacc/pull/1825
  • Bump sella by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1827
  • Fix pickle serializability by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1828
  • Get rid of _quacc_sanitize function by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1829
  • Refactor NewtonNet vibthermo by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1830
  • Refactor schemas by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1831
  • Refactor phonopy schema by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1832
  • Bump emmet-core from 0.78.6 to 0.78.7 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1836
  • Update Covalent docs by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1839
  • Fix self assignment for command in VASP calculator by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1842
  • Add script support for custodian by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1846
  • Remove unnecessary test by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1847
  • Revert custodian subprocess in Q-Chem by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1844
  • Fix Q-Chem mocking for multithreading by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1848
  • Fix multithreading support in qchem by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1849
  • Revert custodian subprocess in VASP by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1843
  • Streamline the documentation by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1841
  • Add Dask details to executor documentation by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1853
  • Add Prefect documentation by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1854

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.6.9...v0.6.10

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.6.10.zip

Files (34.5 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.6.10 (URL)