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November Infrastructure Update

Matt Thompson

November 15 2023

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Last month’s infrastructure roadmap goals in review

Planned for significant progress in last update:

  • QCSubmit updated for QCFractal “next” release → Completed
  • Get full fitting stack updated and running with latest software→ Progressed but not complete
  • Update virtual site and topology loading example→ Progressed but not complete
  • Generalized benchmarking conformer analysis validation → Completed
  • Generalized benchmarking physical property prototyping → Progressed but not complete
  • Release OpenFF NAGL charges in public API in OpenFF Toolkit → Completed
  • Other releases
    • Interchange 0.3.16-17
    • OpenFF NAGL 0.3.2
    • OpenFF ForceFields 2023.11.0
    • Toolkit 0.14.5
    • ff14SB port 0.0.4
    • BespokeFit 0.3.2

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Not planned for significant progress since last update:

  • Alchemiscale F@H interface prototyped → Progressed but not complete

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Completed Progressed but not complete Not progressed

[Brackets and italics] = Non-roadmap items

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Next two months’ infrastructure roadmap goals

Planned for significant progress in next two months:

  • Get full stack working with “new” QCArchive interface
  • Get full fitting stack updated and running with latest software
  • Update virtual site and topology loading examples
  • Generalized Benchmarking Evaluator interface for physical property benchmarking
  • Alchemiscale: Folding@Home interface, new features, optimizations, targeted refactors (0.3.0 release)
  • Initial runs of Alchemiscale on Folding@Home
  • Prepare topics and materials for virtual workshops
  • Improved Amber support in Interchange

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Notes

  • Jeff Wagner will be offline most of November