[gmx-developers] New Test Set

[Shirts, Michael (mrs5pt)]

> 1) Low-level tests that specifically check the output for several sets of
> input for a *module*, i.e. calling routines rather than running a simulation.
> The point is that this will isolate errors either to a specific module, or to
> modules it depends on. However, when those modules too should have tests it
> will be a 5-min job to find what file+routine the bug is likely to be in.

I'm not exactly sure how this works.  If we test modules, we have to be
writing a bunch of new code that interacts with the modules directly, and so
we may miss things that happen in actual simulation cases.  I sort of favor
just actually running grompp and mdrun, because the errors that occur will
be the errors that people actually see. I haven't found an error yet that is
particularly hard to isolate to a given file pretty quickly once it is
identified.   Perhaps for particular aspects things (testing that dozens of
inner loops give consistent numbers) this makes sense, but I'm not sure it
makes sense for everything.  I'm not sure how you _just_ test pressure
control, for example.

Best,
~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821