marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
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change in record level #385

Open fgrunewald opened 1 week ago

fgrunewald commented 1 week ago

this PR changes the record level regarding the modifications. It is a bit excessive that a warning is issued for the cases when we get expected default behavior.

@csbrasnett there is one broken test: In the last test the modification 'A1' is provided. It was tested to give a warning. However, the warning was an incorrect one. I think the A1 should actually raise an error or a different warning.

Besides that I think we are missing a warning for the case when a protein residue is given but no modifications.