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Updates from project team team members
Identify and address project risks
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- David Hahn will share persistent unknown error cases (if possible) for circulation with
psi4devs for troubleshooting, better error reporting - Jeffrey Wagner will investigate connectivity mangling in optimization results; solve if possible
- Jeffrey Wagner will create RDKit issue with molecule that serializes well to a file, but not to a string via StringIO (time permitting; not urgent)
- Joshua Horton will raise question of
psi4release cycle (plan for 1.4 release) at Friday call with Ben Pritchard - David Dotson will improve test coverage of
openff-benchmark optimizecommand tree - David Dotson will add a
set-tagsubcommand toopenff-benchmark optimizethat allows for e.g.defuncttask routing - David Dotson will improve server export to include full qcvars data output
- David Dotson will create a spreadsheet for tracking partner status
- David Dotson will draft a “poke” message for #benchmarks-partners, send to team; ship it
- Joshua Horton will update coverage reporter to support appending, output all conformers so it can be used within workflow stream
- David Hahn will iterate with Jeffrey Wagner on new cutoff choices, evaluate if cutoffs yield favorable results (reduced number of practically-identical conformers, but not too many molecules with only 1 conformer)