2020-10-02 QCA Submission Meeting notes

ANI harness problems

Trevor

• DD: need a QCEngine release to propagate the fix, not out yet

QCArchive performance improvements

Ben

• BP: previously 3 database commits per submission molecule; now 3 database commits per submission

• TG: will this break submission that uses multiple threads?

• BP: not sure, might have weird race conditions

• DD: Josh, are changes required for QCSubmit’s submission to support this?

• JH: just use one thread for QCSubmit, shouldn’t require changes

restarting INCOMPLETE tasks that with data

Ben

• TG: I will restart all INCOMPLETEs that have data across all OpenFF datasets; getting list of INCOMPLETEs from Ben to intersect with

• DD: One-off restart would be informative for us to see if this problem is fixed

• BP: All of the ones from this year are optimizations

Conformer generation

David

• DD: what’s the best approach to choosing a subset of conformers for torsiondrives from the optimization set?

  • Molecules have on the order of 30-40 conformers; probably don’t want to torsiondrive them all

• JH: will add compressed dataset.json support to QCSubmit

• We will proceed with all of them; after the initial optimization the TorsionDrive service will choose sufficiently unique starting points for wavefront propagation; shouldn’t be as large exactly as all the conformers

XTB on JACS

Josh

• JH: Need xtb environments to support

• DD: will add xtb to kitchen sink prod env, as well as give it its own targeted prod env; JH will get version desired to DD

Torsiondrive SMARTS matching

David

• DD: both Jessica Maat and Dominc Rufa have this need; I have committed to making a PR against QCSubmit with a prototype of this functionality

  • JH: how would this work?

  • DD: don’t have a clear idea yet; but we do want a minimally complex set of tools that enable this for users like Jessica and Dominic

• PB: where are SMARTS patterns stored on the TorsionDrives

  • TG: At the entry

PCM

Josh

• JH: you have to restrict the symmetry to C1

  • going to update psi4 to automatically set the symmetry C1

• Conclusion: if psi4 forces symmetry to C1 on PCM usage, then that allows us to submit specs that use PCM (distinct from default spec)

Protein Fragments

Josh+Trevor

• TG: we don’t actually want to constrain dihedrals for torsiondrives

• JH: QCSubmit ignores them anyway; we really don’t want these

• TG: Will ask DM for clarity on whether we want both a constrained and unconstrained Protein Fragments optimization dataset

• JH: Will prepare an constraint-indices-fixed version as a PR so we’re ready when we have word

Uploading datasets

Trevor

• TG: not a priority at the moment; more a want than a need right now

Automated submission

David

• DD: a bit far-reaching, but we’re interested in a decision loop around QCArchive for improving parameter coverage of our forcefields

• TG: Need a data access layer first; will depend on this

• DD: Agreed, we can revisit this later; something to think about later