2022-12-13 QC Meeting notes

Updates from MolSSI

• BP – Not much. Presented QCA to PsiCon. Working on binder demo, redeploying webapps. Fixed a bug having to do with duplicate molecules, but this is still in the next `branch. Basically soe was running NEB calcs on their own server and was hitting this issue.

• Waiting to hear on new servers for deploying next to

• JW -- spoke with governing board; Michael Shirts and John Chodera are willing to put in for the equipment supplement this year

• BP – Me, my postdoc, Shirts, and Chodera are meeting Weds. We’ll talk about this then.

• DD – Thanks BP for the server specifications. JW, when do you need my recommended specs by?

  • JW – Early Jan would be helpful!

Infrastructure advances

• BP – next release is still likely in Jan. We have a person who might help with docs. But I’m pretty confident in the data migration. Though server migration is a little in limbo, depending on which server our compute ends up getting hosted on (possible that this will be the bottleneck because we need to figure out which hardware we’ll use).
  

Throughput status

OpenFF PEPCONF OptimizationDataset v1.0

• 3074 → 3673 → 3714

• CC – I don’t anticipate more new datasets in the future. But I still need to review the capped 3-mer datasets and may consider resubmission.

User questions/issues

Science needs