v0.11.3

Andrew-S-Rosen released this 16 Aug 16:48

· 63 commits to main since this release

[0.11.3]

Added

Added support for preset: Path type in the Espresso 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

Contributors

Andrew-S-Rosen and tomdemeyere

Assets 2