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