2024-07-30 alchemiscale : user group meeting notes

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 release 0.5.0 imminent; milestone complete

  • includes:

    • openfe + gufe 1.0 compatibility

    • Folding@Home compute support via alchemiscale-fah 0.1.0

    • 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 3.11

      • alchemiscale: 0.5.0

      • alchemiscale-fah: 0.1.0

      • neo4j: 5.22

      • gufe: 1.0.0

      • openfe: 1.0.1

      • feflow: 0.1.0

      • openmmforcefields: 0.14.1

Discussion topics

Action items

Decisions