[gmx-developers] New Test Set

Roland Schulz roland at utk.edu
Sat Feb 11 20:45:05 CET 2012

On Sat, Feb 11, 2012 at 11:31 AM, Shirts, Michael (mrs5pt) <
mrs5pt at eservices.virginia.edu> wrote:

> > 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.
One could read virial values from a data file and pass it to the pressure
control. And then check that the pressure control is behaving as it should.

I think unit tests would be very useful for the planned conversion to C++.
We will have to convert individual modules one at a time and I assume that
the overall program will be broken often. In that case unit tests might
enable us to test individual modules without the overall programming


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