2025-02-11 QCA dataset submission meeting

Achira

• maxiter PR – just merged

  • Only affects QCSubmit, will need a new release and condo rebuild for QCA-DS

• AMI is still implementing partial relaxation (maxiter)

• JW: may just make a release this week

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Update Dataset Tracking

https://github.com/orgs/openforcefield/projects/2/views/1

• LW: FYI, anticipating a couple new datasets soon, torsion profiles from Cresset and possibly Roche.

MolSSI Info / Align Priorities on MolSSI Asks

2025-02-04 QCA User Meeting

New from last QCAUM meeting:

• Manager idle shutdown implemented - “max_idle_time” (in seconds or as a string)

• New manybody code

• Dataset view - updates at end of meeting.

• Background submit function

Thoughts on implementing these changes?

Thoughts on additional changes that would benefit OpenFF?

• JAC: Do we know where the “max_idle_time: is set? How it’s used?

• JW: It should just get picked up in the manager.yaml, you can go ahead and try it.

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Update on clean force field releases

JC: I have a draft. Given that I’m now going straight through QCPortal, so I need the export_dataset("dataset.json.bz2"), molecules_to_file("dataset.smi", "smi")`, or visualize("dataset.pdf", columns=8)`? These rely on a toolkit that isn’t inherently included in the dataset class.

JW: Try using the new views feature and associate with local “snowflake” server for a dry-run.

JAC: Will do