v0.4.4: The ESPRESSO release ☕
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
toquacc.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
- @tomdemeyere made their first contribution in #1238
Full Changelog: v0.4.3...v0.4.4