Page Comparison

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04 Aug 2020

Participants

• David Dotson

• Ben Pritchard

• David Cerutti (Deactivated)

• Hyesu Jang

• Joshua Horton

Goals

• Updates from MolSSI

• 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

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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