Quacc

Added

- Added a context handler, `quacc.settings.change_settings`, that can be used to modify global settings temporarily
- Added `quacc.calculators.vasp.params.MPtoASEConverter` to convert between Pymatgen- and Atomate2-style input parameters to ASE-compatabile parameters

Fixed

- Fixed copying of WAVECAR between steps of the QMOF recipes

Changed

- Overhauled the MP recipes to ensure better compatability with atomate2 workflows
- The workflow engine must be directly specified with `WORKFLOW_ENGINE`, as noted in the docs
- Changed `VASP_MAG_CUTOFF` from 0.05 to 0.02
- Removed the `preset` keyword argument from the QMOF recipes

Removed

- Removed the `pmg_input_set` keyword argument from the `Vasp` calculator

Added

- Added support for Parsl "special" keyword arguments (e.g. `timeout`, `parsl_resource_specification`)

Fixed

- Fixed bug where the common phonon subflow would generate a `Phonopy` object based on the unrelaxed, rather than relaxed, structure
- Sped up the common phonon subflow by removing duplicate `get_phonopy()` calls

Added

- Added quasi IRC recipes to ORCA and Q-Chem
- Added frequency recipe to ORCA

Fixed

- Fixed various type hints
- Improved performance for the common phonon flow
- Improved performance for ideal gas thermo calculations

Fixed

- Fixed file extension for the optimizer trajectories, which should have been `.json` instead of `.pckl`

Changed

- Removed the `atoms_info` field from the `AtomsSchema` since this is already available in the database via Pymatgen's `MSONAtoms` serialization

Changed

- Only call `jsanitize` once before uploading to the `Store`