Page Comparison

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1. David Dotson

2. Ian Kenney

3. Irfan Alibay

4. Jenke Scheen

5. Iván Pulido

6. James Eastwood

7. Meghan Osato

8. Mike Henry

9. Jeffrey Wagner

Meeting recording: https://drive.google.com/file/d/19yDo_XstA2dt2YMrGFxR3cyryJq2KyZb/view?usp=sharing

Goals

• alchemiscale.org

  • user questions, issues, requests

  • compute resources status

  • current stack versions:

    • python 3.10

    • alchemiscale: 0.4.0

    • neo4j: 5.18

    • gufe: 0.9.5

    • openfe: 0.14.0

    • perses: protocol-neqcyc

    • openmmforcefields: 0.12.0

• DD: alchemiscale v0.5.0 released! 🎉

  • https://github.com/openforcefield/alchemiscale/releases/tag/v0.5.0

  • includes:

    • openfe + gufe 1.0 compatibility

    • changes needed for Folding@Home support via alchemiscale-fah

    • feflow inclusion, drop of perses

  • will be deployed on a new host, new database as api.alchemiscale.org with advance notice to users

    • current api.alchemiscale.org instance will be moved to api.legacy.alchemiscale.org, kept around for some time, but with no new compute provisioned

    • new stack versions:

      • python 3.12

      • alchemiscale: 0.5.0

      • neo4j: 5.22

      • gufe: 1.0.0

      • openfe: 1.0.1

      • feflow: 0.1.0

      • openmmforcefields: 0.14.1

      • openmm: 8.1.2

• DD : propose changeover to new host on 2024.08.15 00:00:00 UTC

• DD : alchemiscale-fah live test performed with FAH volunteers

  • executed 190 ProtocolDAGs on FAH using FahNonEquilibriumCyclingProtocol on ['tyk2', 'mcl1', 'hif2a', 'shp2'] without additional human interaction

  • working on performance bottleneck due to minimization in feflow and openmm-core

  • could use guidance here:

    Github link macro
    link https://github.com/openforcefield/alchemiscale-fah/issues/13 extended false

• JW – Thoughts for switching off from anaconda.org for env yaml hosting?

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