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
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
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