Quacc

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.

Added

- The `WORKFLOW_ENGINE` quacc setting now accepts `None`.
- A `DEBUG` quacc setting as been added.

Changed

- The way to run complex, dynamic flows has been modified to rely on `functools.partial()` instead of kwargs. See the updated documentation.
- Refactored test suite

Added

- Added ML interatomic potential recipes

Changed

- ASE optimization log files and pickle files are written to disk by default
- Deprecated the old Q-Chem recipes and replaced them with the updated versions

Removed

- Officially drop support of the Prefect workflow engine

Added

- Added core Quantum ESPRESSO recipes and custom calculator. (tomdemeyere)
- Added a new function, `quacc.utils.files.copy_decompress_files_from_dir`

Changed

- The `copy_files` kwarg in most recipes can now include a directory
- Renamed `quacc.utils.files.copy_decompress` to `quacc.utils.files.copy_decompress_files`

Fixed

- Quacc settings that are paths now have `~/` expanded in most cases

Added

- Added preliminary support for the `Dask` workflow engine via Dask Delayed and Dask Distributed.

Changed

- Renamed `CREATE_UNIQUE_WORKDIR` to `CREATE_UNIQUE_DIR` to better reflect its utility.
- The default for the `SCRATCH_DIR` setting is now `None` instead of `~/.quacc_scratch`. In other words, the default is to not use a scratch directory. This should help with onboarding, and the ability to set it as `None` may be broadly of interest. Setting the `SCRATCH_DIR` to a given `Path` will still work as expected.
- Files are no longer recursively _copied_ from `SCRATCH_DIR` to `RESULTS_DIR`. Instead, they are recursively moved. This should speed up I/O operations.

Fixed

- Fixed a missing `phonopy_kwargs` keyword argument in `quacc.recipes.common.phonons`