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changes.mady.by.user Richard Gowers

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changes.mady.by.user David Dotson

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Participants

Goals

  • DD : alchemiscale roadmap

    • Q1 : complete “living networks” performance improvements

      • nearly complete; will appear in release 0.4.0

    • Q1 : Folding@Home compute services deployed in production

      • finish MVP, with integration test suite by 2024.03

        • this is delayed; need an additional 2 weeks to finish this out

      • 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

    • Q2 : develop Strategy structure, initial implementations

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

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

  • DD : aiming for release 0.4.0 by end of this sprint

    • includes a ton of performance improvements from Ian Kenney, support for needs in alchemiscale-fah from David Dotson

    • will substitute feflow in place of perses

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

    • Github link macro
      linkhttps://github.com/openforcefield/alchemiscale/pull/252

    • still have 1 year of Python 3.10 support via NEP 29, but should try to clear this between now and then

  • RG: openfe rc testing

  • IP: feflow release plans?

Discussion topics

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Notes

Action items

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Notes

  • DD : alchemiscale roadmap:

    • Additional time to finish the test suite: ref

      Github link macro
      linkhttps://github.com/openforcefield/alchemiscale-fah/pull/7

  • 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


  • 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.

      Github link macro
      linkhttps://github.com/openmm/openmmforcefields/issues/281

    • 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)

Action items

  •  Mike Henry will create PR with openfe+gufe 1.0.0rc1 on alchemiscale; build server+compute images
  •  Mike Henry will stand up openfe QA alchemiscale instance from above
  •  David Dotson will stand up compute services on NRP targeting openfe QA alchemiscale instance
  •  Mike Henry will create issue on ambertools-feedstock articulating issue with ambertools 23, propose Python 3.11 build for ambertools 22

Decisions