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Participants

Goals

  • Updates from MolSSI

    • query indices

  • Compute

    • ANI, xtb workers on Newcastle?

  • New submissions

    • dipeptide dataset

  • User questions/issues

    • imposed electric field in QM; follow-up

  • Science support needs

    • Updated QC roadmap for OpenFF

    • ESP needs being met?

    • anticipated Rosemary needs?

  • Infrastructure needs / advances

    • new QCEngine release

    • psi4 on conda-forge

Discussion topics

Item

Presenter

Notes

Updates from MolSSI

Ben

  • Will be taking production QCArchive down briefly for update; will include database migration for query indices fix, includes fix for duplicate tasks

Compute

David

  • We have QM workers on PRP, Lilac, MM workers on PRP, Lilac, and specific QM workers for Pavan’s Single Points dataset on PRP (pending)

  • JH: was expecting dedup on fragments dataset; didn’t really see much

    • BP: if you’re using specs with null in method or basis, these won’t dedup

New submissions

  • CC: created openff-qcsubmit issue articulating need:

  • JH: can implement what’s needed; recommend we make a small test submission once we’ve got it in

  • PB: working on submission PR for openmm/qmdataset draft submission:

    • JH: will require unmerged work on openff-qcsubmit HDF5 branch

    • PB: using that one here, running into issues

    • JH: have some uncommitted changes to push yet; there are issues that need fixing in toolkit or QCElemental

    • PB: can I use RDKit or OpenEye?

      • JH: probably use RDKit for reproducability

    • JH: getting validation issue with some of these systems with QCElemental mol

      • toolkit passes empty list for connectivity, gives validation error

    • JH: will put draft PRs up on either toolkit, QCElemental, or both; DD will shepherd them forward

User questions/issues

  • PB: how do I start up a server with previous state?

    • BP: need to use restore, probably without init, on backup export file

  • PB: having issues with HPC use in terms of scratch space usage; disk filling up, getting slapped by admins

    • DD: happy to do a working session to troubleshoot, find a better approach

Science support needs

  • PB: is there a plan to submit all old datasets with STANDARDSv3 compliance?

    • an on-demand approach, in which a STANDARDSv3 compliant version is created when someone asks for it, would satisfy

  • PB: question for Josh: can we include a try-except for retrieval to get past bad records?

    • JH: is that using latest?

    • PB: 0.2.3, yes

    • JH: are these validation failures?

    • PB: one is an inchikey issue, no inchikey on an entry

      • when I tried to download industry benchmark dataset, get some failures with OpneEye; have to use RDKit

      • PB: expect that both toolkits should be able to read the molecules; get stereochemistry errors with OE

Action items

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Decisions

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