2025-03-11 QCA dataset submission meeting

Update GitHub Actions for QCADS: Avoid qcsubmit in lifecycle

The TM complexes won’t run through QCSubmit. We can easily bypass validation, but the existing GitHub Actions LifeCycle currently submits the dataset using QCSubmit, but it shouldn’t need to. If we import the dataset.json into a QCFractal dataset instead of QCSubmit, and use the QCFracal deserializers, it should be straightforward to make this change.

If we decide this is worth doing but not right now, as it becomes dangerously close to remaking QCSubmit to achieve it.

See notes

Update Dataset Tracking

Project Board

• Complete PR 427: “OpenFF Cresset Additional Coverage TorsionDrives v4.0“

• Complete PR 428: “SPICE Dipeptides Partial Relaxation Dataset v4.0“

• Started PR432: “OpenFF Protein PDB 4-mers v1.0“

• LW: would like to check in on the protein PR since it’s so close to completion! There’s a couple errors.

QCADS Issue

Retagging CI does not Retag … when “_mw“ feature is not used?

• LW: odd, I think the PR I quickly put through was retagged through CI. Maybe it needs to be manually run?

MolSSI Info / Align Priorities on MolSSI Asks

2025-03-04 QCA User Meeting

New from last QCAUM meeting:

• Dataset entry/spec/record copying! Doesn’t actually duplicate records, just links to the existing one in the new dataset. Also, Records and specifications can’t already exist in destination dataset (can’t have same name)

  • This will make compiling the Sage datasets easy, haven’t tested yet.

• Cool QCBrowse demo!

Update on clean force field releases

Recent QCFractal update should be great.
Josh showed me the ropes with docker images
Should we have a docker in each zenodo repo, or make a docker image instance in zenodo that is referenced and periodically updated.

Old Issue of the Week

One-click QCArchive data (8/2019)

• Basically a collaborator was overwhelmed with the number of datasets and their inability to search them easily. The consensus appears to be that adding tags to differentiate OpenFF data from others is the solution. Then left hanging….

BONUS: Automating QCArchive dataset submission (9/2019)

• John discusses what appears to be a predecessor to QCSubmit

BONUS: Add collection tags to lifecycle (8/2020)

• David suggests that CI updates PR tags as datasets move through the lifecycle