Quacc

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

Added

- Added a `supercell_matrix` keyword argument to the phonon recipes.
- More data is now generated, parsed, and stored in phonon workflows, including total DOS and the automatically generated band structure

Changed

- The `seekpath` dependency is now required for phonon workflows, as reflected in the `quacc[phonons]` optional dependencies
- Changed the `min_length: float | None` keyword argument in phonon flows to `min_lengths: float | tuple[float, float, float] | None` for greater flexibility. The default value is now set to 20.0 instead of 15.0 as well.

Fixed

- Fixed occasional edge cases where the charge/spin multiplicity checker would raise a `ValueError` in generating the `RunSchema`
- Fixed phonon flow with MACE-MP-0 when `dispersion=True`

Added

- Added phonon job for MLPs
- Added an ASE relax job recipe for ONETEP
- Added a non-SCF job for Quantum Espresso
- Added a DOS job for Quantum Espresso
- Added a DOS flow for Quantum Espresso

Changed

- Redesigned the `common_phonon_flow` to accept new keyword arguments that enable symmetry reduction. A pre-relaxation step is now also carried out by default.

Fixed

- Ensures the "restart" keyword argument is not set when a SciPy optimizer is used
- Fixed the `ONETEP_CMD` setting to be `str` instead of `Path` when used to instantiate the calculator
- Quantum Espresso restarts are now disabled between steps in ASE relaxations
- Various bug fixes for the Espresso `grid_phonon_flow`
- Fixed redundant `Structure` info in the `RunSchema`