Release v0.5.0
This release features changes required to support the following:
openfeandgufeversions >=1.0- Folding@Home execution via
alchemiscale-fah
If upgrading an existing alchemiscale deployment to this release, result objects (ProtocolDAGResults) produced with openfe and/or gufe versions <1.0 existing in the database will not be usable. Many settings options for common Protocols, such as the RelativeHybridTopologyProtocol, have been refined as part of these 1.0 releases, and these will settings remain relatively stable through the 1.0 series. Extract any results of importance from an existing alchemiscale deployment before upgrading to this release!
What's Changed
- Added support for
NonTransformations by @ianmkenney in #270 - More HTTPExceptions in the interface API endpoints by @ianmkenney in #269
- Test new openfe & gufe rc by @mikemhenry in #254
- Fix regular expression matching in
query_networksby @ianmkenney in #275 - Update operations manual to address changes in Neo4j database management by @ianmkenney in #272
- Fix for create_network in interface API, properly deserializing AlchemicalNetwork by @ianmkenney in #276
- Test TaskHub Task claiming by Protocol by @ianmkenney in #279
- Changes needed to support execution via
alchemiscale-fahby @dotsdl in #218 - Increment compute env to use cudatoolkit 11.8 by @dotsdl in #278
- release 0.5.0 prep by @dotsdl in #283
Full Changelog: v0.4.0...v0.5.0