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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:

Action items

  •  

Decisions

  • No labels