Release v0.5.0
This release features changes required to support the following:
openfe
andgufe
versions >=1.0- Folding@Home execution via
alchemiscale-fah
If upgrading an existing alchemiscale
deployment to this release, result objects (ProtocolDAGResult
s) produced with openfe
and/or gufe
versions <1.0 existing in the database will not be usable. Many settings options for common Protocol
s, 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
NonTransformation
s 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_networks
by @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-fah
by @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