2020-08-18 QCFractal User Meeting notes

QCElemental

Hyesu

• When we try to return the wavefunction from QCEngine, there are protocols we can use to set the output.

  • only orbitals and eigenvalues work

  • other protocols fail to return the result

• Only ”orbitals_and_eigenvalues” appears to work

• Josh: this might actually be the only option that works

• David: should be good to proceed then with ”orbitals_and_eigenvalues”. Hyesu should be clear to proceed with that and see if it meets our needs for calculating ESPs downstream

Initial Protein Dataset v2

Josh + Dave Cerutti

• Josh: do the number of unique molecules, number of conformations match with your expectations?

• DC: sounds like you have the whole thing; good to go!

Disaccharides

Dave Cerutti

• Added conversion from Angstrom to Bohr

• Generating initial 1000 molecules, tar+gz-ing them up and pushing them to PR

ANI

Josh

• We want to add ANI to the ligand dataset as soon as possible

• Need to make some small modifications to QCSubmit to handle not having a basis submitted in an ANI spec

openmmforcefields

Trevor

• openmmforcefields drops all the hydrogen constraints for MM calcs

  • this happens to be what we want right now

  • in the STANDARDS.md, we should specify that we use the _unconstrained version.

Prod environments

Trevor

• we should version pin the ANI components where possible

Expanding submissions

David

• Agree that we can probably view additional compute beyond the original submission as a bonus, decoupled from the lifecycle of the original dataset (because it will be decoupled in our lifecycle model).

  • This is a good thing, because more experimental compute regimes will likely show new failure modes, and may never be clearable; this shouldn’t stop us from considering a dataset “complete” for archival/provenance purposes.

  • Allows us to experiment without worrying about holding up a dataset’s more rigorous advancement with established compute specs