2024-01-16 alchemiscale : user group meeting notes

Participants

alchemiscale.org
- user questions / issues / feature requests
  - JS : what data we can gather / start gathering from simulations on alchemiscale?
- compute resources status
  - running with 250 - 350 compute services across Lilac and NRP
  - completed ~26,000 FEC Tasks since 2023.12.21 (less than 4 weeks ago)
  - completed 77,000 FEC Tasks in total since starting operations in April 2023
- current stack versions:
  - alchemiscale: 0.2.1
  - gufe: 0.9.5
  - openfe: 0.14.0
  - perses: protocol-neqcyc
  - openmmforcefields: 0.12.0
DD : impending release 0.3.0 features:
- the ability to set and get Task priority, set and get AlchemicalNetwork weight relative to others, and set and get actioned Task weights. These give users several levers for control for getting results of greater interest more quickly. Big thanks to Ian Kenney for working on these pieces in detail.
- vast improvement to AlchemicalNetwork submission and AlchemicalNetwork, Transformation, and ChemicalSystem retrieval through smarter serialization via use of keyed dicts, thanks to work by Ian Kenney and myself to solve alchemiscale#216: https://github.com/openforcefield/alchemiscale/issues/216
  - users should see very fast submission times compared to previously, even on relatively slow internet connections
  - "large" networks (>1000 chemical systems) should be ingestible without issue

Notes