2023-07-25 OpenFF QCA Working Group Meeting Notes

Participants

• David Dotson

• Alexandra McIsaac

• Ben Pritchard

• Brent Westbrook

• Lily Wang

• Pavan Behara

• Peter Eastman

• Jeffrey Wagner

Goals

• PortalClient Training

  • BP will link slides here

  • PB – Are we still splitting dispersion calculation from functional?

    • BP – Good question. It’s all together in the new version. So if you’re running a lot of different functionals with dispersion correction, it may make sense to add a new specification for the dispersion correction.

  • PB – Can we access the new datasets in the new server?

    • BP – Yes, the new hardware is running a copy of the old server and the new server, and you can use either the old or new client to access it. We also have an ML version - Splitting out the old OpenFF instance, now have an OpenFF instance, a MolSSI instance, and an ML instance.

  • DD – And to emphasize - We should only be submitting using the NEW client to the NEW server, right?

    • BP – yes

• Tutorial

  • For copy and paste: mamba create -n qcportal-tutorial -c qcarchive/label/next -c conda-forge qcportal nglview jupyter

  • 

  • DD – Are records always integers?

    • BP – Yes, now they’re integers. Previously they were strings that had to contain integers.

  • BP – Oh, I shoulodn’t mentioned that statuses are improved - There’s completed, running, error, waiting. There are a small number of others but I won’t mention those today.

  • 

  • DD - If we have to resubmit the same calc because of dependency/infra issues?

    • BP – I hope to eventually implement support for duplicate submissions, but it’s ont there yet. Could delete the original entry or resubmit with slightly different input.

  • PB - regarding error messages, we don't have to do client.query_kvstore() anymore, right?

  • 

  • 

  • PE – Can we further elaborate on program in specification, to specify a specific version of a program?

    • BP – I’ve thought about this a bit, but nothing implemented yet. For now I’d recommend users handle this with tags.

  • PB – Is record fetching still done in batches?

    • BP – It should be… I might need to double check

  • PB – Is pandas dataframe compilation done on the server and then sent to client?

    • BP – No, it’s done locally on the client. There’s an internal cache that I may need to look at again, and I’d like to add a feature where we save the cache for later.

  • 

  • DD – So no more ds.save?

    • BP – Correct

  • JW – Is it possible for datasets to exist with some spec/entry permutations with no records?

    • BP – Yes, the records aren’t created until you do ds.submit, and you can have a “sparse” dataset.

  • PB – After submission, it checks for existing calcs, and if there’s a match it’s returned? What if they’re flagged invalid?

    • BP – Yes. If they’re invalid you’ll get the invalid record returned. I might add some kwargs to the submit method to force duplicates or something.

  • DD – Possible to rename specifications on existing datasets?

    • BP – Yes, but I won’t cover that today

  • LW – Is delete access scoped?

    • BP – Not right now, though there is some notion of ownership and limited permissions, and we’re running separate servers for OpenFF, ML, and MolSSI.

  • 

  • … (discussion about datasets/server management, see around 1:45 in recording)…

  • DD – Can we pull qc_vars?

  • JW – Is there a way to go from record to entry? It would be hard right because a record may not be associated with a dataset, or it may be associated with multiple/

    • BP – client.query_dataset_records(rec_id) will return a dict that identifies the dataset and the entry id inside the dataset

    • DD – Is there a more direct way you’d recommend we use?

    • BP – This is roughly the most direct way.

  • BP – (there’s effectively a way to go from any record to find the parent or dataset it belongs to)

• MolSSI QCArchive user group

  • user questions / issues / feature request

    • QCSubmit constraints question

  • server instance statuses

    • QCArchive Legacy

    • QCArchive OpenFF

      • currently retains everything from Legacy

    • QCArchive ML

    • QCArchive Validation

  • compute resources statuses

  • call for new users

  • trainings

    • upcoming PortalClient trainings

    • upcoming compute manager trainings

  • deployed stack versions:

    • QCArchive Legacy

      • 0.15.8.1

    • QCArchive OpenFF

      • 0.50.0b11

    • QCArchive ML

      • 0.50.0b12

    • QCArchive Validation

      • 0.50.0b12

• New datasets

  • SPICE 2.0

  • OpenFF Optimization Diverse Fragments with Iodine (w/ ESPs)

  • OpenFF Optimization Hypervalent Sulfurs (w/ ESPs)

  • OpenFF DNA

• Updates from stakeholders

  • OpenFF

  • Genentech

  • MolSSI

• QCFractal development : sprint begins …

  • QCFractal v0.50.0 - imminent

  • v0.70.0 milestone:

• Additional business

  • MolSSI QCArchive Working Group start date: 8/29

Discussion topics

Action items

Decisions