marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Apache License 2.0
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raise warning if geometry is out of bounds #270

Open fgrunewald opened 2 years ago

fgrunewald commented 2 years ago

@pckroon this PR exploded little, but you were asking for it (sort of). 😄 I had to make a proper copy method for meta-molecule, because I realised that one of the tests of the build-file parser was compromised as the copy method of graph doesn't actually set attributes of the subclass. I think this is a network problem. Now that is fixed and the build file tests are stricter.

But it appears the whole testing of Logging also needs an overhaul.