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v0.4.3: The Dask release

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@Andrew-S-Rosen Andrew-S-Rosen released this 10 Dec 07:57
· 1484 commits to main since this release

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

Full Changelog: 0.4.2...v0.4.3