Quacc

Added

- Added new Espresso recipes to perform electron-phonon calculations and Fourier interpolation of the phonon potential

Fixed

- Fixed potential issues with I/O settings and Espresso
- Fixed passing of custom decorators in the Espresso `grid_phonon_flow`

Changed

- Calculator executable commands are now `str` type instead of `Path`
- Removed `slowconv` from the default parameters of the ORCA recipes
- The Q-Chem calculator now uses the TaskDoc from emmet in its `results` attribute

Fixed

- Fixed user setting of logger level
- Fixed a glob-based issue with `copy_decompress_files`

Added

- Added an optional MP compatability checker for MP recipes
- Summaries for intermediate ASE optimization steps are now stored in the output schema for VASP and cclib-based recipes when `store_intermediate_results=True`
- Added a `WRITE_PICKLE` setting, which by default, will write out a `.pkl` file containing the result schema to the directory

Changed

- Updated `ruff` settings
- The Gaussian and ORCA `static_job` routines do a force calculation by default now

Fixed

- Fixed input file formatting for `orcablocks` in ORCA recipes

Removed

- Removed the `CHDIR` setting

Added

- Added a `non_scf_job` for VASP

Changed

- There are no more `os.chdir` calls to ensure thread safety
- Use `pymatgen.io.ase.MSONAtoms` to make MSONable `Atoms`
- Changed default NEDOS value from 5001 to 3001 for VASP static jobs (10x the default)

Fixed

- Fixed multithreaded `task` distribution with VASP and Q-Chem
- Fixed a bug where, with Prefect, the `State` would raise an indexing error when passing around deferred `dict` entries
- Fixed a bug when `job_parameters` and `job_decorators` are both passed to `customize_funcs()`
- Raise a `ValueError` when the user provides `SCRATCH_DIR` or `RESULTS_DIR` as a relative path

Fixed

- Fixed pickle-ability of the schemas
- Fixed multithreaded `task` distribution with GULP, Espresso, and common phonon flow recipes
- Fixed concurrency issues with VASP/Q-Chem due to refactoring

Removed

- Removed the `quacc.schemas.atoms._quacc_sanitize` function

Added

- Added MP compatability corrections in VASP MP recipes
- Added various phonon recipes for Espresso
- Added various DOS recipes for Espresso

Fixed

- Fixed a rare edge case where final magmoms would not be moved to initial magmoms of next run in MP VASP recipes