Quacc

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`

Added

- Added a Jenkins-based test suite that runs tests on HPC resources without mocking for Gaussian, GULP, ORCA, and VASP (minimal)
- Added a TBLite phonon recipe

Changed

- Changed the `auto_kpts` kwarg in the `Vasp` calculator to `pmg_kpts`
- Internal refactoring of recipes to have a separate `_base.py` module when appropriate
- Removed the unnecessary `Atoms` arg from the `calc_setup` function

Fixed

- Fixed slow initial import (3 s --> 1 s)
- Fixed a few broken type hints
- Fixed functional and basis set strings in Gaussian recipes
- Uses number of physical cores instead of logical cores as default for molecular DFT recipes

Changed

- Switched to using the PyPI release of NewtonNet (1.1).
- NewtonNet recipes don't run a Hessian calculation by default unless needed

Fixed

- Fixed circular import issue when running Q-Chem calculations.

Removed

- Removed unsupported `qchem_internal_relax_job`