2023-11-21 alchemiscale : user group meeting notes

Participants

  • @Mike Henry

  • @David Dotson

  • Jenke Scheen

  • Ian Kenney

  • @John Chodera

  • Meghan Osato

Goals

  • alchemiscale.org

    • user questions / issues / feature requests

    • compute resources status

    • current stack versions:

      • alchemiscale: 0.2.1

      • gufe: 0.9.5

      • openfe: 0.14.0

      • perses: protocol-neqcyc

      • openmmforcefields: 0.12.0

  • JS : feature requests

Discussion topics

Notes

Notes

  • JS feature requests

    • just a few tasks stuck running for 2 days, holding up overall network

      • how do you kill tasks that look like they are stuck running?

      • MH : would be nice to know some metrics on Tasks:

        • how many times it’s been claimed would be very helpful

        • time that it has been in current state (datetime of last status change)

        • what compute service registration last claimed

          • as well as current claimed

        • add hostname to compute registration generation

      • DD : need to add a section to user guide on marking tasks as invalid or deleted

        • cancel_me = asc.query_tasks(scope=Scope('asap'), status='running') asc.set_tasks_status(cancel_me, status='deleted')
    • in asap-alchemy, getting pint errors when there are results missing

      • may be an asap-alchemy issue; could not reproduce using AlchemiscaleClient directly

      • resolution: appeared to be a version mismatch between client and server libraries in use by user



Action items

@David Dotson will translate above task indicators into issues for triage on alchemiscale repo
@David Dotson will add section to user guide on marking tasks as invalid or deleted

Decisions