Page Comparison

Updates from Molssi

Infrastructure needs/advances

• DD has spun up a mirror of qca-dataset-submission repo to test compatiblity and features of qcfractal-next release,

  Github link macro
  link https://github.com/openforcefield/qca-dataset-submission-next-test

• DD’s update: Now working through validation issues, which should just be incompatibilities between current QCSubmit and next QCPortal. Will make necessary changes to QCSubmit in next: https://github.com/openforcefield/openff-qcsubmit/tree/next. PRs of few test submissions are up, more testing this week.

Throughput status

• OpenFF Protein Capped 1-mer Sidechains v1.2: 39/46 TD

  • CC submitted a revised version with modified initial structures for 5

• SPICE PubChem Set 2 Single Points Dataset v1.2: From 84398 to 108311 calcs, slow progress this week due to scarce availability of PRP pods (reported by DD last week)

User questions/issues

Science support needs