Skip to end of metadata
Go to start of metadata

You are viewing an old version of this page. View the current version.

Compare with Current View Page History

Version 1 Next »

Participants

Goals

  • Updates from team

  • openff-benchmark release

  • openff-gopt executors

  • Public dataset MM compute status

Discussion topics

Item

Presenter

Notes

Updates from team

  • JH: QCSubmit now can convert datasets to QCEngine tasks directly or QCFractal inputs which should help with any future benchmark work we do if we use the qcsubmit dataset objects

  • DD: this is awesome, and should make it easier to take advantage of validation components in e.g. openff-gopt and openff-benchmark when we aren’t using a QCFractal server at all!

  • SB: can only do single-point and optimizations at the moment; waiting on QCEngine torsiondrive executor for that support

    • could use a push on Ben to consider where in QCElemental the required models for torsiondrive procedure live

    • DD: can do, will follow up with Ben

  • SB: been wanting to do orthogonal benchmarking, would want this to make its way into the benchmarking infrastructure

    • JW: would like to get your thoughts down on this; after this week’s season 1 release can finally focus on next-gen functionality




Action items

  •  

Decisions

  • No labels