[gmx-developers] review for moving src/programs/mdrun to src/gromacs/mdrun

Mark Abraham mark.j.abraham at gmail.com
Wed Apr 4 21:17:58 CEST 2018


I've got https://gerrit.gromacs.org/#/c/7648/ up for moving most of the
content of src/programs/mdrun into libgromacs so that we can have an easier
time working on the multiple projects that need the increased flexibility
that will bring. Can someone who might +2 it please contribute a review?

Perhaps more controversially, the child
https://gerrit.gromacs.org/#/c/7649/ introduces
a somewhat hacky Integrator class so that we can have less friction as we
evolve the multiple objects we need to have to manage all the
responsibilities for doing work on an MPI rank for an MD-like calculation.
Lots of names and types will have to change and move, and the hacky nature
of the class will get us to a good endpoint sooner (with less useless
busywork maintaining matching function calls with lots of parameters that
will end up not existing) than trying to move in one step to something one
would actually like to use. We did something similar when we introduced the
Mdrunner class, and that's permitted a bunch of cleanup to go smoothly,
because the current form is well suited for cleanup, even though not yet an
example of good design.

Maybe you have a better idea for me? ;-)

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