v0.11.3
[0.11.3]
Added
- Added support for
preset: Path
type in theEspresso
calculator - Raise a custom
JobFailure
error when a calculation fails, which stores the directory where the files remain as well as the parent error
Fixed
- Fixed Parsl MPI support for
Espresso
- Fixed miscellaneous inconsistencies with
preset
handling
What's Changed
- Reduce number of getitem calls by @Andrew-S-Rosen in #2420
- PARSL_MPI_PREFIX moved to the espresso calculator by @tomdemeyere in #2422
- Raise a custom
JobFailure
error when a job fails by @Andrew-S-Rosen in #2410 - Vasp preset cleanup by @Andrew-S-Rosen in #2424
- Clean up sets by @Andrew-S-Rosen in #2425
Full Changelog: v0.11.2...v0.11.3