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Discussion topics
Item | Presenter | Notes |
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Discussion of Lily and Brent’s previous submissions | Jeff | https://github.com/openforcefield/qca-dataset-submission/projects/1 Doing scientific review for stalled datasets XtalPi fragment TD looked sensible, LW happy with timing, few errors Moving to end of life (e.g. no longer paying attention to it, give up on remaining calculations that aren’t converging etc)
Brent’s torsion coverage dataset BW: error cycling looks pretty good, happy to stop it, haven’t looked at results JW: will move to EOL, if something winds up being weird about results it would be a new submission, rather than waiting for the few remaining jobs here to finish
LW: Jeff are you happy to be on top of compute? JW: training/getting you creds for compute is on my to do list, will get on that for the future LW: not high priority, just so you don’t have to deal with it JW: doesn’t mind doing it, but probably easier to have someone else do it, cut out the middle man
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Misc
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| LW: If I wanted to do 10,000 molecule dataset would it take up too much space? optimizations only JW: no problem, may run into problems if you wanted TD or to save wavefunction JW: have room for ~millions of calculations without wavefunctions. according to BP, current wavefunction storage averages as 3.27 MB/wf and scales at n^2 (n=number of basis functions), but don’t know how many basis functions lead to 3.27 MB so don’t know what the baseline is
JW: would be good to have a standardized workflow of when we need to ask BP about storage vs when we can just go for it. Have tons of compute but storage is limited
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