2022-10-25 Protein-ligand benchmarks meeting notes

Participants

RG : atom mapper landscape, current state, relationship to network planning
- looking for opportunities to coordinate efforts, avoid duplication of effort
DD : fah-alchemy - current board status
- two weeks out from Nov. 1 deadline
- fah-alchemy : Phase 1 - MVP
- David Dotson development effort now focused on FahAlchemyAPIServer, FahAlchemyClient, and FahAlchemyComputeServer
  - Currently implementing task queue system; FahAlchemyComputeService instances pull from this for work to do, and use it as the basis for pushing results back
    - trying to do transactions as atomically as possible, idempotently where appropriate, though this is a challenge; will consider locking mechanisms later to support concurrent service use
  - Building out test suite for fah-alchemy; tests with Docker-based neo4j in CI now working
    - using openfe-benchmark networks while we work toward protein-ligand-benchmark 0.3.0
IA : protein-ligand-benchmark : blockers and priorities
IP : Nonequilibrium Cycling Protocol (perses#1066) update:
- Still refactoring RelativeFEPSetup to accept single phases and optional receptor.
MH : ProtocolSettings taxonomy (gufe#37) update:

Item	Presenter	Notes