2022-11-15 Protein-ligand benchmarks meeting notes

Participants

DD : fah-alchemy - current board status : fah-alchemy : Phase 1 - MVP
- created 0.1.0 milestone, with outstanding issues required for deployment :
- at 11/15 deadline - requesting extension
- David Dotson development effort now focused on FahAlchemyAPIServer, FahAlchemyClient, and FahAlchemyComputeServer
  - Test suite coverage at 74%.
  - Refactored storage layer to operate in terms of ScopedKeys, greatly reducing complexity, improving performance (no unnecessary serialization/deserialization of large objects to interact with storage layer)
  - Added OAuth2 authentication with JWT tokens, concept of User and Compute identities
  - Still working on required functionality for synchronous ComputeService, which can be run on typical compute resources such as HPC to execute ProtocolDAGs
DD : help wanted - deployment issues : https://github.com/openforcefield/fah-alchemy/issues?q=is%3Aopen+is%3Aissue+label%3Adeployment
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)
IP : Nonequilibrium Cycling Protocol (perses#1066) update:

Item	Presenter	Notes