Quacc

Added

- Added a `freq_job` recipe in Q-Chem (samblau)
- Added support for TRICs in Sella calculations (samblau)

Changed

- Refactored all recipes to prevent code duplication
- Set `LREAL = False` in VASP `BulkSet.yaml`

Added

- Add support for `Path` objects everywhere possible.

Changed

- Charge and spin multiplicity are now required arguments in molecular DFT calculators.
- Slab recipes now use `make_slabs_from_bulk` instead of `make_max_slabs_from_bulk`
- Use the `logging` module when warnings do not need to be immediately addressed.
- Functions are no longer used as kwargs in recipes to help with (de)serialization in certain workflow engines.

Removed

- Removed `make_max_slabs_from_bulk` function.

Added

- Added support for the Redun workflow engine.
- Added a simple CLI for (un)setting YAML config parameters.

Changed

- Internal refactoring of the `Vasp` calculator.

Removed

- Removed the demonstration Jobflow EMT slab recipe.

Changed

- Updated VASP co-pilot rules and `BulkSet.yaml` in accordance with recent MP benchmarking (849).
- Moved `fetch_atoms` to `quacc.schemas`.

Fixed

- VASP: Fixed a scenario where SIGMA was set to 0.05 if the user provided SIGMA > 0.05. This was supposed to happen when ISMEAR = 0 but was previously done when ISMEAR = -5, which is not influenced by SIGMA.
- Fixed `mp_metagga_relax_flow` to use a `!Python flow` decorator instead of `!Python job`
- Fixed the Q-Chem Quasi-IRC job to run as one `!Python job` instead of two.

Added

- Added new defect EMT workflows (rwexler)
- Added new defect utilities (rwexler)
- Added a custom Q-Chem calculator based on Pymatgen and Custodian. (samblau)
- Added Q-chem core recipes. (samblau)
- Added the ability to pass option `run_kwargs` to the `.run()` method of the ASE optimizers.

Changed

- Removed the need to call `ct.dispatch` when launching Covalent workflows.
- Renamed `quacc.util` to `quacc.utils`
- Refactored and standardized the NewtonNet recipes to match the other recipes

Fixed

- The `WORKFLOW_ENGINE` setting can now be set dynamically, as expected.

Changed

- Changed package handling in `pyproject.toml` to better handle pip installs.