2021-04-30 QC meeting notes

Updates from MolSSI

Ben

• BP: In terms of production, nothing new.

  • Do have upcoming changes in next branch.

  • Aiming for a portal release soon.

• In plain Dataset, status gives lots of NaNs for INCOMPLETE status.

• One thing added that you might be interested in: if there’s an InternalServerErrror, this will be stored in the DB in a table; if you’re running your own server this is queryable using FractalClient. On public instance, allows me to find these without trawling the logs.

• Really been doing a ton of backend work, simplifying things, hopefully making it faster

  • clarity will make it easier to address performance bottlenecks, add new features

Validation clarity

Simon

• qca-dataset-submission#203

  • Line 75 of validation.py

  • Joshua Horton will take on, probably want to move some of this validation logic into openff-qcsubmit so it’s more usable by users locally

  • SB: want the validation to include a Details drop-down with indications on which index