2024-08-13 alchemiscale : user group meeting notes

Participants

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! 🎉
- https://github.com/openforcefield/alchemiscale/releases/tag/v0.5.0
- 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:

Notes