Quacc

Added

- Added a `supercell_matrix` keyword argument to the phonon recipes.
- More data is now generated, parsed, and stored in phonon workflows, including total DOS and the automatically generated band structure

Changed

- The `seekpath` dependency is now required for phonon workflows, as reflected in the `quacc[phonons]` optional dependencies
- Changed the `min_length: float | None` keyword argument in phonon flows to `min_lengths: float | tuple[float, float, float] | None` for greater flexibility. The default value is now set to 20.0 instead of 15.0 as well.

Fixed

- Fixed occasional edge cases where the charge/spin multiplicity checker would raise a `ValueError` in generating the `RunSchema`
- Fixed phonon flow with MACE-MP-0 when `dispersion=True`

Added

- Added phonon job for MLPs
- Added an ASE relax job recipe for ONETEP
- Added a non-SCF job for Quantum Espresso
- Added a DOS job for Quantum Espresso
- Added a DOS flow for Quantum Espresso

Changed

- Redesigned the `common_phonon_flow` to accept new keyword arguments that enable symmetry reduction. A pre-relaxation step is now also carried out by default.

Fixed

- Ensures the "restart" keyword argument is not set when a SciPy optimizer is used
- Fixed the `ONETEP_CMD` setting to be `str` instead of `Path` when used to instantiate the calculator
- Quantum Espresso restarts are now disabled between steps in ASE relaxations
- Various bug fixes for the Espresso `grid_phonon_flow`
- Fixed redundant `Structure` info in the `RunSchema`

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