- 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
0.9.3
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
0.9.2
Added
- Added support for controlling which properties to calculate with MLP static jobs
Changed
- Bumped minimum version of pymatgen
0.9.1
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`
0.9.0
Added
- The `RESULTS_DIR` and `SCRATCH_DIR` settings can now be relative paths, if desired
Changed
- Failed calculations are now stored in a `failed-quacc-12345-` directory to distinguish these tasks from the running tasks in `tmp-quacc-12345-` - The output schema is now written to a serialized JSON file instead of pickle for security and ease-of-use reasons. It can be rehydrated via `loadfn("quacc_results.json.gz")` where `loadfn` is from `monty.serialization import loadfn` - The `fmax` attribute was moved from the base level to the `parameters_opt` section since it is an input parameter
Fixed
- File shuttling after a completed calculation is now faster since we simply rename the directory instead of moving each individual file