Added
- Added this `CHANGELOG.md` file.
- Added the `quacc.recipes.emt.parsl` module.
- Added a CLI for `quacc` along with a `quacc config` option to configure Covalent appropriately upon install.
- Added generic type hints for schemas.
- Added a `CREATE_UNIQUE_DIR` global setting to have quacc automatically make a unique working directory for each calculation.
- Added `CHECK_CONVERGENCE` to global settings.
Changed
- The `quacc` directory is now found in a `src` basefolder.
- All recipes now support the `Atoms` object being passed in as an `AtomsSchema`.
- The `slab_relax_job` kwarg in `recipes.emt.slabs` and `recipes.vasp.slabs` workflows can no longer be set to `None`, as there are few situations where this would be desired.
- Class-based recipes have been converted to functions since they don't save state or have inheritance.
Docs
- Switched the docs from Furo to Material for MkDocs.
- Expanded upon Parsl documentation.
- Modified tutorials and added example configs for Slurm.
Fixed
- Temporary directories are cleaned up after the run is completed.
Removed
- Removed `quacc.recipes.vasp.jobflow` module to prioritize Covalent and Parsl.