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I don't see that you have included the modifications to the reference values in the test file. If you want me to evaluate whether the difference is significant or not, you should update them. Or you want me to run the tests myself and see?

The latter. It's probably a good idea if you check this out on stallo and re-run the scans you used to test for the L=0 bug.

I have checked the results against my test set of interfaces. The results are practically identical. Unfortunately the old results were printed with six digits accuracy only and I can therefore not go beyond that, but all numbers match to the last digit available (just some rounding differences).
This is therefore good to go as soon as the reference values are updated.

Maybe we should keep the interface reference calculations (inp/out) somewhere on github, just in case? They are too long to be used as routine tests, but they might turn useful every now and then.

We had a pcmsolvermeta repository for this kind of stuff when we were on GitLab. I didn't port that repo, but you're welcome to do that.

Codecov Report

Merging #138 into master will increase coverage by 0.24%.
The diff coverage is 89.22%.

@@            Coverage Diff             @@
##           master     #138      +/-   ##
==========================================
+ Coverage   69.83%   70.07%   +0.24%     
==========================================
  Files          92       93       +1     
  Lines        5616     5601      -15     
==========================================
+ Hits         3922     3925       +3     
+ Misses       1694     1676      -18

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