Codecov Report

Merging #57 into master will decrease coverage by 0.22%.
The diff coverage is 100%.

@@            Coverage Diff             @@
##           master      #57      +/-   ##
==========================================
- Coverage   89.35%   89.13%   -0.23%     
==========================================
  Files          11       12       +1     
  Lines         526      506      -20     
==========================================
- Hits          470      451      -19     
+ Misses         56       55       -1

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Regarding 0446c91: I consolidated parse_ns_day into mdengines/utils.py, but still test the cases separately inside of tests/mdengines/test_namd.py and tests/mdengines/test_gromacs.py. I somewhat have the feeling we should do that testing inside of tests/mdengines/test_utils.py, but we could compromise here to have the tests engine specific.

We now always pass the actual MD engine via engine (currently: mdengines/gromacs.py or mdengines/namd.py) in the code base. Subsequent functions now call engine.NAME internally, to access the NAME property, like @kain88-de suggested.

We could later think about rewriting parts of the MD engine to use classes, but this should be fine as a first step.

This is ready to be reviewed @MSiggel @kain88-de.