Versions Compared

Old Version 7

changes.mady.by.user David Dotson

Saved on

compared with

New Version 8

changes.mady.by.user David Dotson

Saved on

Key

  • This line was added.
  • This line was removed.
  • Formatting was changed.

...

Meeting recording: https://drive.google.com/file/d/1LJWUhmKecvsBNFe06aGZu38XXobB6IU_/view?usp=sharing

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:

...