2023-06-27 alchemiscale Working Group meeting notes

alchemiscale.org user group

• user questions / issues / feature requests

  • JS – Haven’t had time to look yet, will get back to you once I have feedback. I’ll test before DD and my one-on-one on Thursday.

• compute resources status

• call for new users

• current stack versions:

  • alchemiscale: 0.1.2

  • gufe: 0.7.3

  • openfe: 0.7.4

  • perses: protocol-neqcyc

alchemiscale working group on summer break until 7/25

DD : live demo of AlchemiscaleClient improvements coming in v0.1.3

• Moved a few nice-to-have things to 0.1.4

• There’s a single PR that will complete everything for 0.1.3. Added some get_x_status methods that should improve things, allowed for compression in file transfers.

• (See recording at 11 minutes for demo)

• (recording, 32 minutes) JS – I haven’t looked closely, but I had some transformations that failed. Is there a recommended way to resubmit, or should I make a duplicate network?

• DD – Just do get_network_tasks and … (see recording for options)

DD – Some of this stuff doesn’t work for jupyter notebooks - Anything that uses asyncio falls over. I know we could use await calls but that would change the syntax

• MH – The jupyter python kernel event loop has this problem. There may be some environment variables that could avoid this.

• DD – I tried a few things to resolve this but couldn’t find a way around it. It seems like we’re inescapably trapped in the jupyter event loop in a notebook.

• JW + RG – If the jupyter thing is the only incomplete item in one week, just make the release without jupyter support.

IP : Protein-ligand benchmarks working group update

• Ivan on holiday

alchemiscale development : end of current sprint, new sprint begins 7/26

• architecture overview : https://drive.google.com/file/d/1ZA-zuqrhKSlYBEiAIqxwNaHXvgJdlOkT/view?usp=share_link

• coordination board : alchemiscale : Phase 2 - User Feedback and Documentation

• alchemiscale 0.1.3 milestone:

  • Cut down the number of items to improve timeline. Kicked items to 0.1.4

• alchemiscale 0.1.4 milestone:

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

• OMMFFs 276 - Loads FFs from URL.

  • MH – This isn’t actually done, it’s just closed as duplicate

• MH – No update on backup solutions.

  • DD – I’d like to cut a backup of the server before we do software updates.

  • MH – There’s some work left to do for automation, but we should be able to do a manual backup.

new discussion items from ASAP roadmap: https://asapdiscovery.notion.site/Computational-Chemistry-Core-alchemiscale-related-roadmap-9052f215437246f9be4a11abd10f6d71