2023-11-14 alchemiscale : dev group meeting notes

Participants

• Mike Henry

• Richard Gowers

• Iván Pulido

• John Chodera

• David Dotson

• Ian Kenney

Goals

• DD : Ian Kenney joining alchemiscale core devs Dec. 1 🎉

• DD : development strategy through end of 2023

  • focus is on MVP Folding@Home support via alchemiscale-fah

  • secondary objective is 0.3.0 release: new features, optimizations, targeted refactors

• DD : development strategy through 2024

  • enabling the “living networks” usage pattern, in which networks are “grown” iteratively over time to take advantage of greater statistical power of ever larger networks for free energy estimates

  • automated Strategy execution for automatic, optimal compute allocation

  • anything else?

• alchemiscale development : current sprint spans 11/14 - 11/27

  • 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

    • call for volunteers for available issues

  • alchemiscale 0.3.0 milestone:

  • alchemiscale-fah: 0.1.0 milestone

  • updates on In Review, In Progress, and Available cards

• IP : protein-ligand benchmarks working group update

• IP : perses-openfe interface developments update

Discussion topics

Action items

Decisions