Quacc

Changed

- Switched to using the PyPI release of NewtonNet (1.1).
- NewtonNet recipes don't run a Hessian calculation by default unless needed

Fixed

- Fixed circular import issue when running Q-Chem calculations.

Removed

- Removed unsupported `qchem_internal_relax_job`

Added

- Added `quacc.recipes.common`, including `quacc.recipes.common.slabs`, `quacc.recipes.common.defects`, and `quacc.recipes.common.phonons`
- Added phonopy schema in `quacc.schemas.phonons`
- Added EMT phonon workflow

Changed

- The method for specifying swaps to the default calculator arguments in recipes has been overhauled. In place of the previous `calc_swaps: dict` approach, additional parameters can be specified via the `**kwargs`. In practice, this means in recipes you can do `scf = "diis", max_steps=100` instead of `calc_swaps={"scf":"diis", "max_steps":100}`, for instance.
- Moved `quacc.runners.calc` to `quacc.runners.ase`
- Moved `quacc.runners.prep` to `quacc.schemas.prep`
- Reduced code duplication across complex flows

Fixed

- Fixed support for the most recent version of ASE as of 11/2/2023

Added

- Added more type hints for input keyword arguments
- Added the `quacc info` command-line argument for error reporting

Changed

- Consolidated VASP INCAR co-pilot settings
- Internal refactoring of the Q-Chem and VASP calculators

Fixed

- All `Path`-based settings have `.expanduser()` applied

Changed

- Improved error handling

Changed

- DFTB+ `MaxSccIterations` set to 200 by default
- SCC errors in DFTB+ relaxations will be reported with higher priority than a relaxation error