Like #3 but starting to use things @jthorton already built up in https://github.com/openforcefield/qcsubmit (currently in PR https://github.com/openforcefield/qcsubmit/pull/2). Immediately, this uses the OptimizationCollectionResult to store the data, and then directly calls some functions (for now, record.detect_connectivity_changes_wbo and record.detect_connectivity_changes_heuristic)
Todos
Notable points that this PR has either accomplished or will accomplish.
[ ] Other validation checks
[ ] Decide if skipped checks should be N/A columns or missing altogether
codecov-io
commented
4 years ago
Description
Like #3 but starting to use things @jthorton already built up in https://github.com/openforcefield/qcsubmit (currently in PR https://github.com/openforcefield/qcsubmit/pull/2). Immediately, this uses the
OptimizationCollectionResultto store the data, and then directly calls some functions (for now,record.detect_connectivity_changes_wboandrecord.detect_connectivity_changes_heuristic)Todos
Notable points that this PR has either accomplished or will accomplish.
Questions
class QCValidator(BaseClass):?Status