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Participants

Goals

• JW + JC – : Sketching out planned submission operations, personnel-time requirements, submission prioritization:

  • What will actual submission operations will look like?

  • Will we provide submission support/debugging (and to whom)?

  • How will priority be assigned to submissions.

• DD : fah-alchemy - current board status : fah-alchemy : Phase 1 - MVP

  • focused on 0.1.0 milestone, with outstanding issues required for deployment :

    • Github link macro
      link https://github.com/openforcefield/fah-alchemy/milestone/3

  • still driving for 11/29 deadline for MVP

    • Test suite coverage at 81%.

    • Now have authentication on both user and compute API, abstracted as separate FastAPI APIRouters

    • Both user and compute clients feature same authentication machinery, different authentication entities

    • Have ProtocolDAG execution in SynchronousComputeService; hitting issues with serialization of ProtocolUnitResult outputs; would like help from David W.H. Swenson

• DS : fah-alchemy CLI - current state and next steps

• DD : help wanted - deployment issues : https://github.com/openforcefield/fah-alchemy/issues?q=is%3Aopen+is%3Aissue+label%3Adeployment

• IP : Nonequilibrium Cycling Protocol (perses#1066) update:

  • Github link macro
    link https://github.com/choderalab/perses/pull/1066

• DD : requirements for using OpenFE REPEX protocol for initial testing alongside Perses NonEquilibriumCycling?

• IA : protein-ligand-benchmark : blockers and priorities

  • Github link macro
    link https://github.com/openforcefield/protein-ligand-benchmark/issues/81

    • Adding missing thrombin entries and then good to go

  • Github link macro
    link https://github.com/openforcefield/protein-ligand-benchmark/issues/68

    • Waiting on #81

  • Github link macro
    link https://github.com/openforcefield/protein-ligand-benchmark/issues/69

    • Waiting on one of the networks to return (PR is up)

  • Github link macro
    link https://github.com/openforcefield/protein-ligand-benchmark/issues/77

Discussion topics

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