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v0.4.4: The ESPRESSO release ☕
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@Andrew-S-Rosen Andrew-S-Rosen released this 11 Dec 03:11
· 1477 commits to main since this release
v0.4.4
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Summary

This release introduces core recipes for Quantum ESPRESSO, developed by @tomdemeyere!

Added

  • Added core Quantum ESPRESSO recipes and custom calculator. (@tomdemeyere)
  • Added a new function, quacc.utils.files.copy_decompress_files_from_dir

Changed

  • The copy_files kwarg in most recipes can now include a directory
  • Renamed quacc.utils.files.copy_decompress to quacc.utils.files.copy_decompress_files

Fixed

  • Quacc settings that are paths now have ~/ expanded in most cases

What's Changed

  • style: format code with Black, isort and Prettier by @deepsource-autofix in #1331
  • Move custodian tests by @Andrew-S-Rosen in #1332
  • Add espresso recipes and custom calculator by @tomdemeyere in #1238
  • style: format code with Black, isort and Prettier by @deepsource-autofix in #1333

New Contributors

Full Changelog: v0.4.3...v0.4.4

Contributors

Andrew-S-Rosen and tomdemeyere
Assets 2
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