Quacc

Added

- New elastic workflows for MLIPs and EMT

Changed

- The existing elastic workflow has been completely overhauled so that it is more practical t ouse
- The results dictionary returned at the end of the run has been modified, such that the structure metadata is now put under the `structure_metadata` key rather than the root level of the dictionary. Should this breaking change prove undesirable by the community, it can be reverted.

Fixed

- Fixed various type hints

Added

- Added support for `fairchem-core` calculators

Added

- Added a new keyword argument, `filter_kwargs`, to the `Runner.run_opt()` class to modify the ASE filter

Changed

- Clarifies handling of ASE environment variables by defining them at import time rather than calculator instantiation time. Can help with debugging rare edge cases.

Fixed

- Fixed automatic setting of D4 parameters for r2SCAN

Changed

- Decrease the verbosity of the bader and chargemol analyses when they don't run.