2020-08-28 QCA Submission Meeting notes

Folding@Home?

Ben

• Ben: if we can do compression of output well, might be able to support

• David: I’ll start the PR for INCOMPLETE restarts

• David: I’m interested in Folding@Home for QCA if:

  • the business case is there (we get something we don’t have already, but really want, and have the resources to spend developing that compute pathway)

  • it fits into the stated mission of Folding@Home

Local testing for server development

Ben

• Ben: has a 2GB dump he can share that includes a partial DB dump

  • David: interested in using this to stand up a local testing env

QCSubmit ignore_errors

Josh

• Josh: can now submit with explicit ignoring of errors to support submissions that we know won’t all complete successfully

  • valuable for adding supplemental compute post-initial-submission

• David: will review #136 immediately after call; ready to merge then!

Docker deployments now up

David

• Now have automated Docker image builds to DockerHub from prod env changes

• Jeff: Galileo needs a way to pin to a particular version

  • David: Our prod images get pushed with a tag corresponding to the git commit hash they were generated from; latest tag always points to most recent (so it moves)

Galileo

Josh, Jeff

• Josh: need Docker image for server, worker separately

• Jeff: Mainly want to pursue this pathway for folks that want to run the bespoke workflow entirely on a stack they control

• David, Jeff: let’s put the Dockerfile for the server, specialized workers in the bespoke-workflow repo; images pushed to openforcefield Dockerhub org

New compute

Trevor

• New workers spun up on two new resources

  • ANI and MM : 1000 eachmapo

• David: Perhaps rename prp slack channel to fractal-compute for current status?

• Jeff: Should try and be two-deep on each machine if possible; need a contact besides John for Lilac

Precomputed datasets

Jeff, Ben, Josh

• Jeff: are there paths for precomputed data to get into QCA?

• Ben: yes, we’re doing that for example with the ANI folks

Infrastructure Roadmap

Jeff

• Jeff: please make changes to our working infrastructure roadmap as you see fit: Infrastructure Roadmap 2020

• We want to make sure folks are able to work on something that aligns with their interests, and that they get recognized for it

PCM

Josh

• PCM should be doable with a small change in the Psi4 python layer; spoke with Lori for additions

  • psi4#1986

ESP

Josh

• ESPs - returning the density is a small change in Psi4

  • getting back a working wavefunction from the stored coefficients is not something that is currently implemented

  • On Lori’s roadmap psi4#1987

Disaccharides

David, Josh, Jeff

• Jeff: disacharrides submission itself not high priority/urgent

  • however, with the protein submission (which we only got PDBs for), there are suspected issues with this approach that are fundamental

  • can’t reliably generate CHMILES

  • anticipating issues with the protein dataset we’d like to avoid with the pathway we are pursuing with the disaccharide dataset

Dataset standards

Trevor, Jeff, David

• Trevor: adding more detailed field requirements for submissions

  • David: this is the policy doc we use to express the world we want for our datasets

    • this is the starting point for discussions around implementation or procedure

• Trevor: Major version tied to STANDARDS version

  • minor version is changes to the dataset

  • e.g. validation of errors depending on version

• Control new names - we should be able to do this

• Major version tied to STANDARDS version

• Need to communicate molecule info in the name

  • via version some other aspect

• Jeff: use a date for the name?

• David: This is an important effort, and Trevor is empowered to draft this as he sees fit

  • could be worthwhile to draft 3 or so questions, responses to which would be informative, that can be sent to individuals in the org. Responses to these questions can then inform the approaches taken. Different folks may have different needs from e.g. the versioning/naming scheme