Page Comparison

MolSSI update

Ben

• Did some maintenance, no problems due to that work at this time

• Working to improve the state of QCA

• Is protocols (wavefunction storage) PR ready to go?

  • Josh: wasn’t sure if we wanted to store components in the history as well.

  • Ben: this might be a weird place to put the protocol; will look at in more detail and

  • Josh: Dataset spec is more awkward than the one for TorsionDrive and Optimization

• David: I will have a look at this as well

Queue status

David Dotson

• Queue empty

• Hyesu’s datasets largely complete, some hanging INCOMPLETEs; we are working on a pathway for clearing these, but data may already be there for use

• Hyesu planning to submit some more expensive basis sets for the benchmarking dataset

Disacharride Submission

David Cerutti

• PR up!

  • added two molecules in two .json files

  • DD: I will review and look for gaps, we know we will need CMILES and need to decide on our route for that. SDF files one possible route, but may be simpler ones

  • DS will later submit ~20,000 molecules, so thi

Wavefunctions

Hyesu

• Trying to get QCEngine to output the wavefunction coefficients

• Josh: might require newer psi4 (> v1.4)

• Hyesu: using v1.3; will try with newer psi4 and see if this gives wavefunction coefficients as expected; planning to report back next week