2021-01-15 QCA Submission Meeting notes

QCSubmit - geometric defaults

Josh

• Optimizations take a lot more steps than they should; reset-hessian = False, should be True.

  • geometric keywords are likely used in the hash for compute (good thing 🙃 )

• We’ll re-roll PEPCONF

gau2grid

• Need to pin gau2grid=2.0.3 on production envs with psi4
  

PEPCONF issues

Trevor

• TG: What kinds of SCF changes can we make in QCSubmit?

  • TG: will look for a few settings for DIS, Fock-related things; try out different SCF settings to see what produces more success on problem PEPCONF molecules

• BP: QCElemental has compute_error, contains error message and error type; also a failed_operation, QCEngine will convert everything that doesn’t succeed into a failed_operation; geomeTRIC stdout is stored in a different place in the QCEngine output for a failed optimization case, but in a different place than it would be for success

Big QCFractal changes

Ben

• BP: thinking of setting up a test server that features major changes to the server code; is there interest in making each OpenFF submission submit a subsetted dataset submission to this test server as well

  • JH: could have a GHA that pulls qcfractal master as part of this test; could be a GHA on qcsubmit itself as a way to do a canary on qcsubmit for upstream qcfractal changes; could stand up a local server and try to submit to it

New submissions

David

• TG: QCSubmit question: if I want to add conformations to an already-submitted dataset, is there a good way to do this?

  • JH: slightly awkward with the naming; would have to work out highest conformer number that already exists for each molecule, and start from +1 that; would increment by itself thereafter

  • JH: Load dataset.json as a QCSubmit OptimizationDataset, then add your molecules by looping through the dataset

    • DD: can we get a snippet for how this could work?

    • JH: can do

• PB: new QCS release?

  • JH: yes, new one with geomeTRIC update

STANDARDSv3 implementation

David

• TG: Also QCFractal changes possible; are we going to put our custom things into metadata?

  • BP: will be changes coming up, but may not line up into exactly what you’re thinking

• DD: perhaps we solution around how fractal currently works; only push for fractal changes where we really can’t move forward

  • TG: can we put binary data in string data? arbitrary data structures?

  • BP: valid json works well

Enforced c1 symmetry in psi4 is ready

Josh

• Just need to try it out and see if it works as expected

  • will do a local test; that would be easiest

  • TG: remember it needs to be a symmetric molecule to take effect

Wavefunctions

Trevor

• Is the wavefunction reconstruction only in openff-recharge at the moment?

  • JH: yes

  • TG: could wavefunction reconstruction make sense in QC* somewhere (or psi4)?

    • BP: feels like it makes most sense in QCElemental; a single function that consumes a Wavefunction data model and spits out the reconstituted wavefunction