2024-03-05 alchemiscale : dev group meeting notes

DD : alchemiscale roadmap:

• Additional time to finish the test suite: ref

perform FAH tests with volunteers during 2024.03

• public work server up by 2024.03.15 2024.04.01

• confidential work server up by 2024.04.01 2024.04.15

DD: This is taking longer than I thought it would, pushing deadlines back ~2 weeks

Q2 : develop Strategy structure, initial implementations

• DD: Strategy might be a term in GUFE but we are going to start a new package to handle it

Q3 : enable automated Strategy execution by end of Q3, 2024 (2024.10.01)

• DD: This will require some work to be efficent

alchemiscale development : new sprint spanning 3/6 - 3/18

• architecture overview : https://drive.google.com/file/d/1ZA-zuqrhKSlYBEiAIqxwNaHXvgJdlOkT/view?usp=share_link

• coordination board : alchemiscale : Phase 3 - Folding@Home, new features, optimizations, targeted refactors

DD: Any questions about the board? This is decoupled from gufe and alchemiscale 1.0

MH: Do we want to deploy openfe 1.0rc with alchemiscale 0.4 an using for testing?

• DD: We should coordinate and give it a try. MH can make a PR with the yaml files changes for the deployment versions of gufe and openfe.

• MH: Do this from main branch?

  • DD: Lets do it from main

openmmforcefields dependent on ambertools 22, no builds on Python 3.11 for this

• IP: Ambertools 23 changed some GAFF stuff, there is a plan for how it could be fixed, but no one is working on it.

• Resolution: Mike Henry will create an issue on ambertools-feedstock articulating current state of ambertools 23 problem, propose building ambertools 22 for Python 3.11

  • can marshall Quansight for implementation if needed

  • can get input from ambertools devs as needed

feflow

• RG : plan is to move protocols, including those currently in openfe into feflow

• pydantic v2

  • RG : may need to force a decision (can discuss in 2 weeks) on pydantic v2, since this features some big changes in how to do schema migrations (important for Settings)