[gmx-developers] Policy on tests that need trajectories

Kutzner, Carsten ckutzne at gwdg.de
Thu Aug 23 11:55:57 CEST 2018


> On 23. Aug 2018, at 03:34, Kevin Boyd <kevin.boyd at uconn.edu> wrote:
> 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, 
I think the increase of the code base by a trajectroy file should not be the
problem, but a long (>> 1 second) execution time of a test using the trajectory
would be. But having a few tens of frames for an MD system consisting of
a handful of atoms should meet that requirement.


> 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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