2024-08-27 alchemiscale : user group meeting notes

Participants

Goals

• alchemiscale.org

  • user questions, issues, requests

  • compute resources status

  • current 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 : alchemiscale roadmap 2025: possible components

  • additional FAH protocols in alchemiscale-fah

  • parallel execution of ProtocolDAGs on conventional compute, GPU saturation e.g. for feflow.NonEquilibriumCyclingProtocol

  • merging and copying AlchemicalNetworks in alchemiscale server

  • additional Strategy implementations beyond NetBFE, e.g. CBayesMBAR

  • compute autoscaling for HPC, Kubernetes clusters

  • support for result file retention and retrieval?

  • user-facing dashboard, visualizer?

  • admin-facing dashboard, management interface (e.g. adding/removing users, scopes, permissions)

  • automated, online FE estimates for transformations, whole-network estimators?

  • compute cost estimate for planned networks based on previously-executed networks?

  • others?

• DD : proposal: reorganize alchemiscale project coordination

  • migrate alchemiscale repo under OpenFreeEnergy Github org

    • question: migrate alchemiscale-fah as well?

  • create alchemiscale channel in OpenFE Slack for developer communication

  • create alchemiscale.org channel for users of that production instance, announcements related to instance issues, deployments

  • use Github Discussions as a hub for user questions that fall outside of issues, are more to do with usage questions

  • host working group under OpenFE org, use infrastructure for tracking meeting notes

    • will share read-only meeting notes link publicly via Github Discussions

• 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, corresponding to 1900 FAH work units

  • results on FAH comparable to equivalent compute performed on NRP for each edge:

Discussion topics

Action items

Decisions