[jabirali]

Not all scientific code is amenable to unit testing. From my own experience from a PhD in condensed matter physics, the main issue was that how important equations and quantities “should” behave by themselves was often unknown or undocumented, so very often each such component could only be tested as part of a system with known properties.

You can then use unit testing for low-level infrastructure (e.g. checking that your ODE solver works as expected), but do the high-level testing via scientific validation. The first line of defense is to check that you don’t break any laws of physics, e.g. that energy and electric charge is conserved in your end results. Even small implementation mistakes can violate these.

Then you search for related existing publications of a theoretical or numerical nature, trying to reproduce their results; the more existing research your code can reproduce, the more certain you can be that it is at least consistent with known science. If this fails, you have something to guide your debugging; or if you’re very lucky, something interesting to write a paper about :).

The final validation step is of course to validate against experiments. This is not suited for debugging though, since you can’t easily say whether a mismatch is due to a software bug, experimental noise, neglected effects in the mathematical model, etc.