Page Comparison

Lily’s multi-Br single point ESP dataset submission

Jeff/David/Lily

• Github link macro
  link https://github.com/openforcefield/qca-dataset-submission/pull/341

• Looked through the changes, looked good, looked through notebook which looked good, so we merged it

• Need to add “tracking” label

  • Add this before merging or you’ll have to manually run the workflow

• Checked “actions” tab and it is running

• Lexie will rewatch previous recording and transcribe anything that isn’t in the QCA readme

• JW will spin up workers

• LM: What does it mean to spin up workers?

  • JW: QCA isn’t connected to a supercomputer, submits to a server at VT (but they don’t run there). JW then will submit job requests on Nautilus (“spin up workers”), which will start worker processes, those processes will then communicate with VT server to run the jobs

• If you need workers for a PR submitted outside of meeting, post on #qcfractal-compute