2025-04-08 QCA dataset submission meeting

Update Dataset Tracking

Project Board; Slides

• Finished PR 444: Cresset Hessian

• Stalled PR 434: TM PDB CCD

• Running PR 440: Chodera tmQM

• What is this Mlpepper iodines?

  • Has the tracking tag and “scientific review” but not on the board and can’t add it to the board.

• JC - Having some sort of trouble with processing a cif file, maybe we can work on that with extra time today.

• JC – What to do with MLPepper iodines?

  • LW – Let’s EOL it

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New Psi4 docker image?

Interested in testing Grimme 3C functionals. This requires their gCP package (Psi4 docs).

(Might as well when Ben makes the new release)

• JW – Happy to meet any time to help with making new docker image

QDS handling of non-QCSubmit dataset.

New module in a PR for QCFractal: qcportal.external.scaffold.py to create a json of the dataset and recapitulate a json back into a QCFractal dataset.

This is done in new release? Priority in getting validation and submission settled?

QDS Lifecycle:

Validation

• Current state: a GitHub label “validation-off” will skip the validation CI.

• Future work: Will write validation for QCPortal use of scaffold

Queued Submission

• Current state: CI will recognize scaffold.json files, but will not attempt to process or submit them.

• Future work: Will adapt CI to process scaffold.json files and submit

Error Cycling

• Functions as expected with scaffold.json

See notes on thought process leading to this point.

JC: How much of a priority is this? Does it make sense to make a QDS epic?

JW: I think we have mechanisms to pick these up without an epic. Can just add tickets and move them independent of an epic.

JC: Ok it sounds like you both are supportive, we will reconsider these in the next iteration planning

MolSSI Info / Align Priorities on MolSSI Asks

2025-04-01 QCA Users Meeting

New from last QCAUM meeting:

• Updates on attributes, but changes are backward compatible

• Merged JSON error handling update

• Need to iterate to complete scaffold

Update on clean force field releases

Recent QCFractal update should be great.
Josh showed me the ropes with docker images.

Old Issue of the Week

Add collection tags to lifecycle (8/2020)

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

Bonus: Potential Dataset: SureChEMBL (7/2019)

• Suggestion of SureChEMBL appears to be fulfilled with the Industry Benchmark-Janssen

QDS Issue 122: Add life cycle collection tags
Leaving it open, but not acting on it.