Quacc

Added

- Added a function `from quacc import get_settings` to fetch the current settings on a thread
- Added a mechanism to update the settings on-the-fly via a special `settings_swap` keyword argument that can be passed to the decorators when a workflow engine is used.
- Support for MD workflows

Fixed

- Fixed an edge-case that can occur in multithreading environments where in-memory changes to the `QuaccSettings` could carry over to a concurrent thread
- Made the detection of intermediate step directories more robust

Removed

- The global `SETTINGS` variable is gone! Modifying a global variable can cause havoc in multithreaded environments and was never compatible with workflow engines. Refer to the [Modifying Settings](https://quantum-accelerators.github.io/quacc/user/settings/settings.html) page for the recommended approach. For most users without an active workflow engine, this will be the `with change_settings()` context manager.

Changed

- Pinned numpy version to < 2.0 (for now...)

Added

- VASP: Added a new logging statement to specifically highlight which parameters were swapped, not just which recommendations were made

Changed

- VASP: Removed EFERMI="midgap" co-pilot swap since it does not influence the results and prevents VASP 5.x compatability

Fixed

- Fixed MD5-based `Atoms` hashing to work on FIPS-encrypted OSs

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`