Reconfigure DockOpt to submit retrodock jobs as array jobs

docking-org / pydock3

Python package wrapping the DOCK Fortran program and providing several tools built on top of it.

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Closed ianscottknight closed 1 year ago

ianscottknight commented 2 years ago

Reconfigure DockOpt to submit retrodock jobs grouped into one or multiple array jobs in order to use the job scheduler more efficiently.

ianscottknight commented 1 year ago

fixed in bb9bc0e