Quacc

Changed

- Update the default `shear_strain` value in `quacc.atoms.defects.make_deformations_from_bulk` to match that of Pymatgen
- Internal refactoring of the runners to be class-based

Fixed

- Fixed an issue where the `Atoms` object in the output schema could get a stray calculator attached to it when passed between `job`s

Added

- Added support for controlling which properties to calculate with MLP static jobs

Changed

- Bumped minimum version of pymatgen

Changed

- No longer need to install `master` branch of ASE
- Modified Espresso and ONETEP settings to support new ASE profile features
- Removed `nsteps` from the `OptSchema`

Added

- The `RESULTS_DIR` and `SCRATCH_DIR` settings can now be relative paths, if desired

Changed

- Failed calculations are now stored in a `failed-quacc-12345-` directory to distinguish these tasks from the running tasks in `tmp-quacc-12345-`
- The output schema is now written to a serialized JSON file instead of pickle for security and ease-of-use reasons. It can be rehydrated via `loadfn("quacc_results.json.gz")` where `loadfn` is from `monty.serialization import loadfn`
- The `fmax` attribute was moved from the base level to the `parameters_opt` section since it is an input parameter

Fixed

- File shuttling after a completed calculation is now faster since we simply rename the directory instead of moving each individual file

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