Quacc

Changed

- Changed prefix of scratch directories to have the datetime in it for easier debugging

Fixed

- DFTB+ recipes now won't crash when `kpts=None` for structures with PBCs

Changed

- Changed minimum version of Parsl

Added

- Added type-hinting for schemas

Changed

- Recipes now take `Atoms` instead of `Atoms | dict` as input
- Recipes no longer require the use of `fetch_atoms`
- Standardized schema fields

Removed

- Removed the `fetch_atoms` function

Fixed

- Fixed VASP recipes to always respect `calc_swaps`.
- Fixed setting multiple cores in Custodian for Q-Chem runs.

Added

- Added a new `VibThermoSchema` that merges the `VibSchema` and `ThermoSchema` as a convenience

Changed

- The output of recies no longer automatically removes blank lists/dicts/sets to maintain a consistent schema.
- The tblite `freq_job` and lj `freq_job` now use `VibThermoSchema` as the output
- Changed default `SCRATCH_DIR` from `Path.cwd() / ".scratch"` to `Path("~/.scratch")`

Added

- Added a new documentation section for worked examples on HPC.

Changed

- Updated the minimum required versions for Pymatgen and emmet-core to reflect Pydantic 2 update.
- Added `symprec=1e-8` to the default parameters of VASP relaxation jobs.
- VASP bulk recipes now use "BulkSet" as the default preset instead of `None`.
- VASP slab recipes now use "SlabSet" as the default preset instead of `None`.