Page Comparison

...

• Ian Kenney

• Iván Pulido

• Matt Thompson

• Mike Henry

• Richard Gowers

• Jeffrey Wagner

• David Dotson

Recording: https://drive.google.com/file/d/1u8SPOj-YBRZYikvOv-FGOwct_H7GHrRR/view?usp=sharing

Goals

• DD : alchemiscale roadmap

  • Q1 : complete “living networks” performance improvements

    • release 0.4.0 imminent; finishing out final PR in review

  • Q1 : Folding@Home compute services deployed in production

    • finish MVP, with integration test suite by 2024.03 2024.04

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

    • perform FAH tests with volunteers during 2024.04

      • public work server up by 2024.03.15 2024.04.15

      • confidential work server up by 2024.04.01 2024.05.01

  • Q2 : develop Strategy structure, initial implementations

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

• DD : release 0.4.0 today/tomorrow, followed by deployment to alchemiscale.org

  • performance improvements to Task creation, actioning, and claiming by compute services

    • will unblock execution of thousands of actioned Tasks for large AlchemicalNetworks

  • new client methods for getting and setting many network weights at once

  • new client methods for getting tasks statuses and actioned tasks for many networks at once

  • added concept of network state, allowing users to set networks to inactive, deleted, or invalid when no longer relevant

  • also using neo4j 5.x, and the official neo4j Python driver for database communication

  • deployment artifacts will keep underlying stack the same, including perses for now since feflow not expected to work with gufe 0.9.5 and openfe 0.14.0

• DD : thanks to Jenke Scheen for design of alchemiscale logo

  • 

  • Github link macro
    link https://github.com/openforcefield/alchemiscale/blob/main/docs/assets/logo/logo_full_horizontal_inverted.png

• MH : status of openfe + gufe 1.0 testing with alchemiscale main

• IP: feflow needs

  • Github link macro
    link https://github.com/choderalab/feflow/pull/38 extended false

    Github link macro
    link https://github.com/choderalab/feflow/issues/2

• alchemiscale development : new sprint spanning 4/3 - 4/15

  • starting on milestone 0.4.1:

    Github link macro
    link https://github.com/openforcefield/alchemiscale/milestone/12

  • 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

...