Report on current queue status, and whether managers need updating
Open forum for user questions
Wavefunction investigation update (Hyesu)
Protein fitting submissions (Cerutti)
Discussion topics
Item
Presenter
Notes
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 INC
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
Action items
Decisions
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