2021-10-01 QC meeting notes

Participants

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

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: