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Release v0.5.0

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@dotsdl dotsdl released this 12 Aug 23:07
· 28 commits to main since this release
79ec027

This release features changes required to support the following:

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_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