Page Comparison

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• DD : Currently live testing alchemiscale-fah 0.1.0rc with alchemiscale 0.5.0rc using mskcc2 and dev.alchemiscale.org

  • worked through connectivity issues with @Mike Henry and @Hugo Macdermott-Opeskin

  • worked through FAH client issues on Iris with @Hugo Macdermott-Opeskin and @John Chodera

  • our work units generated by alchemiscale-fah successfully execute on FAH, but two issues we’re working through:

    • replays of ProtocolDAGs that previously failed always fail due to files being cleaned up too overzealously in shared space

      • working to rectify this in alchemiscale-fah

    • execution of FahNonEquilibriumCyclingProtocol Tasks bottlenecked by minimization being performed in the SetupUnit, which occurs on the host the compute service lives on

      • need to move minimization to FAH, performed within openmm-core

        • https://github.com/FoldingAtHome/openmm-core/issues/517

      • also need to make it possible to defer minimization from SetupUnit to CycleUnit in feflow.NonEquilibriumCyclingProtocol

        • https://github.com/choderalab/feflow/pull/60

  • may proceed with cutting alchemiscale 0.5.0 release prior to resolution of above, deployment to prod alchemiscale.org instance

    • somewhat decoupled at this point from movement in alchemiscale-fah

• IK : Implementing user-defined policies for server-side errored Task restarts in alchemiscale

  • Testing is taking longer than expected to implement and is the main blocker to restart resolution

  • Github link macro
    link https://github.com/openforcefield/alchemiscale/pull/280

• DD + IK : we’ve also started design cycles for Strategys; will present on this in an upcoming dev meeting

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