2020-06-23 QCFractal Meeting notes

Updates from MolSSI

• Fixed bug in psi4, needs to update docker container

• Looking at database inconsistencies. Some may have arisen due to restarting old jobs, combined with schema changing earlier this year. Some fields in old schema weren’t present, but in new schema they’re required. It’ll be good in the future to mark when a task is based on an old schema and have a different path in restart logic.

Manager status

• PRP active over weekend. HPC3 as well.

• It’d be good to split openff datasets into openff-small, medium, large, like. MolSSI has. This can be done using compute tags.

User questions

• JW will connect HJ and JH on slack to work on upcoming submission

• TG – HJ, do you have any insight on this GeomeTRIC errors?

  • HJ – Please send me an error message so we can look at it. If we can get the input file/setting, that would be even better.

• JW – 0.7.0 release is getting dependencies mangled

  • JH – QCEngine isn’t a dependency and can be dropped. And QCElemental is optional.