Quacc

Changed

- Migration to Pydantic 2 is complete, along with the corresponding dependencies.

Changed

- Pydantic field type validation has been improved.
- Moved `quacc.utils.atoms`/`.slabs`/`.defects` into `quacc.atoms.core`/`.slabs`/`.defects`
- Moved `quacc.custodian` to `quacc.calculators.custodian`
- Moved `quacc.utils.thermo.ideal_gas` to `quacc.builders.thermo.run_ideal_gas`
- Renamed `quacc.schemas.ase.summarize_thermo` to `quacc.schemas.ase.summarize_ideal_gas_thermo`

Changed

- Changed default `SCRATCH_DIR` from `/tmp` to `Path.cwd() / .scratch`
- Refactored decorator handling to be more concise
- Renamed `[optimizers]` extras to `[sella]`
- Moved `quacc.utils.wflows` into `quacc.wflow_tools.decorators` and `quacc.wflow_tools.prefect`
- Moved `quacc.utils.db` into `quacc.wflow_tools.db`
- Moved `quacc.utils.calc` to `quacc.runners.ase`
- Moved `quacc.presets` to `quacc.calculators.presets`

Fixed

- Fixed parsing of `RESULTS_DIR` and `SCRATCH_DIR` paths when they contain `~`
- Symlinks are no longer created if `RESULTS_DIR == SCRATCH_DIR` since this is redundant
- If `RESULTS_DIR` or `SCRATCH_DIR` are not present, they will be automatically made

Changed

- Decorators are now applied at import time rather than at function-call time.

Fixed

- Fixed compatibility with FireWorks.
- Fixed I/O issue on Windows and NFS file systems where Sella optimizations would crash.

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.