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docking-org / pydock3

Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
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Add option to submit DockOpt jobs through a job scheduler #21

Open ianscottknight opened 1 year ago

ianscottknight commented 1 year ago

This would require knowing in advance that submitted jobs can themselves submit more jobs (recursive job submission). This happens to be true on Wynton and Gimel, but it is not be true generally. In any case, the option would make a good addition.

ianscottknight commented 1 year ago

+1'd by Seth Vigneron (seth.vigneron@ucsf.edu):

"It seems like its working! Maybe one other thing, how long does dockopt tend to take? I know the wynton people dont like having long things running on screens. How difficult would it be to have dockopt submitted as a job instead?"