Quacc

Changed

- The `CREATE_UNIQUE_DIR` setting is now set to `True` by default.
- The temporary directory name and its symlink have been slightly updated to have "tmp-" and "symlink-" at the front of the name instead of the end for easier file navigation.
- Updated the "trajectory" entry in the `OptSchema` to be `list[Atoms]` instead of `list[AtomsSchema]`

Fixed

- Fixed an occasional race condition that occurs when running concurrent calculations in multi-threaded mode
- The temporary directory made when a `job` runs now has a name consistent with the folder where the results will ultimately be stored.
- Significant speedup in generating the `OptSchema`

Added

- Support for ONETEP recipes (nekkrad)
- New Espresso recipe for ASE external relaxations (tomdemeyere)

Fixed

- Fixed bug where autoamtic k-point schemes in VASP would return `kpts` as `list[float]` instead of `list[int]`
- VASP runs now respect the `CHECK_CONVERGENCE` global setting when set to `False`
- Fixed bug where the gamma-point only version of VASP was being called if `kpts` was `None` but `kspacing` was not `None`

Removed

- Removed the broken TRICs support with Sella
- Removed the `covalent_to_db` function

Added

- A new `grid_phonon` recipe in Espresso (tomdemeyere)
- Preliminary support for the Prefect workflow engine, again, but this time without it breaking everything

Changed

- Raised the default logger level from `WARNING` to `INFO`

Fixed

- Codes calling Custodian can be used in Jupyter Notebooks
- Fixed an error in the Espresso `phonon_flow` when using the `master` branch of ASE
- Fixed a few erroneous type hints
- Fixed the `typer` depenendecy in `pyproject.toml` to be `typer[all]` like it was supposed to be
- Fixed a bug when passing decorator keyword arguments when using Dask

Changed

- ORCA and GULP recipes now use a more intuitive and concise `list[str]` input argument format instead of a `dict` format when overriding defaults

Fixed

- Fixed concurrency issues with Dask subflows

Added

- Adds a new `ase_relax_job` for ORCA
- Adds a new `relax_job` and `post_processing_job` for Quantum Espresso
- `quacc.wflow_tools.customizers.strip_decorator` and `quacc.wflow_tools.customizers.redecorate` are imported in the base `__init__.py` for easy user access
- The CLI now has _color_

Changed

- The test suite's SCRATCH_DIR and RESULTS_DIR are now fixed to a given location
- The default Espresso preset has been changed to "sssp_1.3.0_pbe_efficiency"
- To remove calculator defaults entirely, `quacc.Remove` is recommended in place of `None`
- The `quacc.wflow_tools.customizers.strip_decorator` function is recommended instead of calling `.__wrapped__`

Fixed

- Fixed Dask subflows that were calling `.compute()`
- Fixed various bugs in the Espresso calculator and recipes

Added

- Created a `quacc.wflow_tools.customizers` module to aid in customizing pre-made recipes.

Changed

- Overhauled how sub-jobs in recipes can be dynamically modified by the user to increase flexibility.
- Changed default `fmax` for `quacc.recipes.mlp.core.relax_job` to 0.05.
- Renamed the `quacc.utils.dicts.merge_dicts` function to `._recursive_dict_pair_merge` to better reflect its functionality.
- Renamed the `quacc.utils.dicts.merge_several_dicts` function to `.recursive_dict_merge` to better reflect its functionality.

Fixed

- Increased support of `~/` throughout quacc file handling mechanisms
- Fixed an infinite recursion error when `copy_decompress_files_from_dir` was run in the current working directory.