[gmx-developers] Policy on tests that need trajectories

[Kevin Boyd]

Hi all,

I've been working on C++ifying the mean squared displacement code. There
aren't any tests for the module, so I wanted to make some before submitting
the relevant code modifications.

>From what I can tell, there are only a few test cases that use .xtc or .trr
files as inputs, and those only contain one or two frames with a small
number of atoms, which obviously makes sense in terms of not increasing the
codebase. However, to properly test the functionality of the MSD module
there'd be a need to have trajectory files that extend to larger number of
frames.

So my question is, should I limit new tests to just making sure that the
tool produces numerical output (which would only require a 2-frame
trajectory), or should I generate some test data that would more rigorously
test the correctness of the module but would require a multi-frame
trajectory? The size of any new test data could be mitigated by having
basic tests on a 2 frame trajectory of normal composition, and having
mathematical correctness tests on trajectories containing multiple frames
but only one particle.

Thanks for any input,

Kevin
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