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Published December 10, 2023 | Version v0.4.3
Software Open

quacc – The Quantum Accelerator

Authors/Creators

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

Description

[0.4.3]

Added

  • Added preliminary support for the Dask workflow engine via Dask Delayed and Dask Distributed.

Changed

  • Renamed CREATE_UNIQUE_WORKDIR to CREATE_UNIQUE_DIR to better reflect its utility.
  • The default for the SCRATCH_DIR setting is now None instead of ~/.quacc_scratch. In other words, the default is to not use a scratch directory. This should help with onboarding, and the ability to set it as None may be broadly of interest. Setting the SCRATCH_DIR to a given Path will still work as expected.
  • Files are no longer recursively copied from SCRATCH_DIR to RESULTS_DIR. Instead, they are recursively moved. This should speed up I/O operations.

Fixed

  • Fixed a missing phonopy_kwargs keyword argument in quacc.recipes.common.phonons

What's Changed

  • Bump prefect from 2.14.6 to 2.14.9 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1302
  • Bump emmet-core from 0.74.3 to 0.74.5 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1300
  • Bump phonopy from 2.20.0 to 2.21.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1301
  • Bump parsl[monitoring] from 2023.11.20 to 2023.11.27 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/1304
  • style: format code with Black, isort and Prettier by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/1314
  • style: format code with Black, isort and Prettier by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/1316
  • style: format code with Black, isort and Prettier by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/1315
  • mv * files from SCRATCH_DIR to RESULTS_DIR instead of cp -r, and make SCRATCH_DIR optional by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1313
  • refactor: remove unnecessary f-string by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/1318
  • style: format code with Black, isort and Prettier by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/1317
  • Clearer description of path handling by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1319
  • Add support for the Dask workflow engine by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1323
  • Simplify Dask tutorial by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1325
  • Update CHANGELOG.md by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1329
  • Fix sporadic codecov upload issues by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1328

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/0.4.2...v0.4.3

Notes

Please cite this work as follows if you use quacc.

Files

Quantum-Accelerators/quacc-v0.4.3.zip

Files (31.8 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.4.3 (URL)