- Put a `<=` version pin on Atomate2 to resolve upstream breaking change
0.11.3
Added
- Added support for `preset: Path` type in the `Espresso` calculator - Raise a custom `JobFailure` error when a calculation fails, which stores the directory where the files remain as well as the parent error
Fixed
- Fixed Parsl MPI support for Espresso recipes - Fixed miscellaneous inconsistencies with `preset` handling
0.11.2
Added
- Added support for `preset: Path` type in the `Vasp` calculator
0.11.1
Added
- Added an `additional_fields` keyword argument to all recipes
Changed
- Gaussian and ORCA schemas have been updated to reflect the removal of cclib
Fixed
- Fixed support for Prefect 3 - Fixed support for ORCA 6.0.0
Removed
- Removed cclib-based schemas due to fragility and replaced them with the standard ASE schemas
0.11.0
Added
- Added support for HarmonicThermo as a thermochemistry method - Added a VASP frequency recipe
Changed
- Overhauled schemas throughout quacc to improve maintainability. They are now classes (mostly) instead of functions. - Changed the thermo runner to a schema - Renamed the Q-Chem perturb IRC job to `quasi_irc_job` for internal consistency - Removed the preliminary relaxation steps from all phonon workflows for greater composability
Fixed
- Fixed a crash when Espresso checked kpts and kspacing usage
Removed
- Removed the Q-Chem quasi-IRC job since it was redundant with the perturb IRC job
0.10.1
Changed
- Overhauled type hinting system - Added kspacing default to Espresso non_scf_job
Fixed
- Fixed breaking change from monty 07.12.2024 - Fixed a variety of incompatible type hints