2020-12-11 QCA Submission Meeting notes

Stale job updates

Ben

• Ben is planning a update that should fix this in future

• e.g. manager.manager_name: PacificResearchPlatformMM

  • inconsistency with how this is stored server-side (cluster)

Database error provenance

Ben

• Error records grow monotonically in database; any reason to keep them?

  • should we delete ones that have no references to them elsewhere in the DB?

  • TG: perhaps the sequence of errors should be preserved if we have yet to complete a result?

    • only delete the sequence of errors once it’s complete?

STANDARDSv3

Trevor

• DD: Trevor presents STANDARDS, discuss comments addressed, open floor discussion before we move to adopt

• TG: CMILES provenance info still unresolved; looking for a solution that doesn’t introduce complexity on top of QCArchive’s built-in approaches if possible

  • DD: Not sure it’s possible to achieve the information structure we want without introducing some complexity on top, handled via a data access layer that encodes these STANDARDS

  • BP: Thinking on an approach to support this more deeply within QCArchive

    • Thinking of cases that require changes QCSchema, will require some thought around the whole stack

  • DD: I don’t think this is a blocker for STANDARDSv3; think we could establish a working group for improving graph molecule support in the whole QC* stack, which would translate to better MM and ML support more generally

  • BP: there is an MMSchema effort in MolSSI; this may be a good route to pursue for building out a representation that can be consumed by QC*

  • JH: Tried building some WBO estimators from wavefunction data; not straightforward, relies on finnicky cutoff choices

  • BP: thinking of building a table that stores connectivity, where there can be multiple records for a given molecule, storing provenance info for the tool that generated/interpreted out that connectivity from the geometry, wavefunction, etc.

  • DD: think there is an opportunity to build a library that ties together QC mols to MM mols more generally, given interpretations from tools like RDKit, OpenEye, etc. Could then be used to populate the table that Ben suggested

  • TG: connectivity, formal charge, if we had those, really could make the whole graph; could then use that instead of CMILES if desired

  • 3 ayes, 2 abstain

  • Adopted!

  • JH: happy to walk through doc, bust out into issues primarily on QCSubmit, put together into STANDARDSv3 project board for execution

• DD: will schedule working session with Josh, Hyesu for consolidating benchmark datasets, adding mols