Quacc

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

Added

- Added an option to prevent `os.chdir` calls for multithread safety
- Added a common elastic calculation

Changed

- Switched to `ruff` for formatting, replacing the need for `black` and `isort`
- Changed VASP double relaxes to be flows and not jobs
- Changed the behavior of `quacc.utils.files.copy_decompress_files`

Fixed

- Fixed `copy_files` handling with workflow engines
- Fixed MP VASP double relaxes, where the same relaxation was done twice by mistake
- Fixed use of `**calc_kwargs` in MP flow recipes

Added

- Added a `store_intermediate_results` keyword option to `quacc.runners.ase.run_opt()` to allow for storing of the logfiles in intermediate geometry optimization steps.
- Added support for Pymatgen-based input sets in VASP jobs
- Added an MP meta-GGA VASP static job
- Added MP GGA relax job, MP GGA static job, and MP GGA relax flow
- Added a validity checker on CLI parameters

Changed

- Changed the default ASE optimizer from `FIRE` to `BFGS` for most recipes
- Changed the VASP `DoubleRelaxSchema` to be consistent between flows
- Refactored VASP and Q-Chem execution commands in custom calculators

Fixed

- Fixed `dir_name` in VASP output schema
- Fixed auto-detection of the Prefect workflow engine in settings
- Fixed compatability of MP meta-GGA workflow with that in atomate2

Fixed

- Using environment variables to set a setting to `None` now works as expected
- Overall, more intuitive and robust handling of settings across the various input methods

Added

- PDOS jobs and flows for Espresso

Changed

- Modified the Espresso results schema to be DB-compatible
- The `PRIMARY_STORE` setting has changed to `STORE` and is now formatted more intuitively
- Uses 2024 stable release of `black`

Fixed

- Fixed usage of `MontyStore` as the data store option

Removed

- Removed the deprecated "q-chem legacy" recipes