2022-11-22 Protein-ligand benchmarks meeting notes

Participants

JW + JC : Sketching out planned submission operations, personnel-time requirements, submission prioritization:
- What will actual submission operations will look like?
- Will we provide submission support/debugging (and to whom)?
- How will priority be assigned to submissions.
DD : fah-alchemy - current board status : fah-alchemy : Phase 1 - MVP
- focused on 0.1.0 milestone, with outstanding issues required for deployment :
- still driving for 11/29 deadline for MVP
  - Test suite coverage at 81%.
  - Now have authentication on both user and compute API, abstracted as separate FastAPI APIRouters
  - Both user and compute clients feature same authentication machinery, different authentication entities
  - Have ProtocolDAG execution in SynchronousComputeService; hitting issues with serialization of ProtocolUnitResult outputs; would like help from David W.H. Swenson
DS : fah-alchemy CLI - current state and next steps
DD : help wanted - deployment issues : https://github.com/openforcefield/fah-alchemy/issues?q=is%3Aopen+is%3Aissue+label%3Adeployment
IP : Nonequilibrium Cycling Protocol (perses#1066) update:
DD : requirements for using OpenFE REPEX protocol for initial testing alongside Perses NonEquilibriumCycling?
IA : protein-ligand-benchmark : blockers and priorities
- - Adding missing thrombin entries and then good to go
- - Waiting on #81
- - Waiting on one of the networks to return (PR is up)

Item	Presenter	Notes