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Participants

Goals

  • alchemiscale.org

    • user questions, issues, requests

    • compute resources status

    • current stack versions:

      • python 3.10

      • alchemiscale: 0.4.0

      • neo4j: 5.18

      • gufe: 0.9.5

      • openfe: 0.14.0

      • perses: protocol-neqcyc

      • openmmforcefields: 0.12.0

  • DD: alchemiscale v0.5.0 released! 🎉

    • includes:

      • openfe + gufe 1.0 compatibility

      • changes needed for Folding@Home support via alchemiscale-fah

      • feflow inclusion, drop of perses

    • will be deployed on a new host, new database as api.alchemiscale.org with advance notice to users

      • current api.alchemiscale.org instance will be moved to api.legacy.alchemiscale.org, kept around for some time, but with no new compute provisioned

      • new stack versions:

        • python 3.12

        • alchemiscale: 0.5.0

        • neo4j: 5.22

        • gufe: 1.0.0

        • openfe: 1.0.1

        • feflow: 0.1.0

        • openmmforcefields: 0.14.1

        • openmm: 8.1.2

  • DD : propose changeover to new host on 2024.08.15 00:00:00 UTC

  • DD : alchemiscale-fah live test performed with FAH volunteers

    • executed 190 ProtocolDAGs on FAH using FahNonEquilibriumCyclingProtocol on ['tyk2', 'mcl1', 'hif2a', 'shp2'] without additional human interaction

    • working on performance bottleneck due to minimization in feflow and openmm-core

    • could use guidance here:

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