2024-10-08 QCA dataset submission meeting

Issues with loading old BasicResultCollection datasets

Alexandra McIsaac

• Our pre-QCPortal 0.50 training datasets don’t have CMILES associated with the Hessian calculations, making it impossible to load them directly as a BasicResultCollection, but they are able to be accessed using OptimizationResultCollection.to_basic_result_collection from the corresponding Optimization datasets

• Is it possible to add the CMILES now, without re-computing the dataset?

  • https://molssi.github.io/QCFractal/user_guide/qcportal_reference.html#qcportal.client.PortalClient.modify_molecule

• If it is not possible, do we want to re-compute the datasets?

• If we don’t want to re-compute the datasets and can’t add CMILES, what do we want to happen if someone tries to load these datasets? What error message and/or workaround should we implement?

Issue with coordinate precision in OptimizationResultCollection.to_basic_result_collection

• In our new S dataset, 600/900 conformers have geometries that differ from the Optimization dataset final geometry by >1e-9 A (but <1e-8 A), leading to them not being recognized as the same molecule for OptimizationResultCollection.to_basic_result_collection

• How to proceed?