JW – Followup workshop scheduling in Sept/Oct. Could do the same time as the annual workshop (8 AM US Pacific/1 AM(!) Australia), or you could run it twice in times that overlap with the EU and Americas.
JM – 5 PM my time is 9 AM CET, and 9 AM my time is 4 PM US Pacific. I’ll probably aim to do two instances for the different time zones.
JM blocked off Tues Sept 27 3-6 PM and Weds Oct 5 at 12-3 AM (both US Pacific)
JM – Having trouble with interchange due to slow exports. MT was at Scipy when I mentioned this so it hasn’t moved yet.
JW – Made Interchange branch: faster-param-lookup and Toolkit branch faster-topology-atom-index to work on performance/runtime. Will continue working on these.
JM – Also having trouble making bespokefit test that doesn’t take forever to run QM
JW – Maybe something similar to the torsiondrive pytest fixture in tests/executor/qcgenerator/test_app.py, where you manually feed in a geometry with a proton transfer
Decision – JM will move the connectivity rearrangement checking code to the TorsionProfileTargetSchema class as a validator, implement a test, and open for JH review.
(high) bespokefit protein-ligand or ligand-in-water example
(medium) Toolkit docs cleanup
(medium) Toolkit revised user guide (+-unifying/centralizing package user guides)
(medium) Come up with “milestones” for making first of three videos this year (like, “first video on covid spike protein and small molecule, filmed this day, edited in that range, etc…”)