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marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies
Apache License 2.0
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Fix/425 #427

Closed fgrunewald closed 2 years ago

fgrunewald commented 2 years ago

This PR fixes issues #425 and #426 and #427.

fgrunewald commented 2 years ago

@pckroon can you have a look at the failed test and see if you know what's going on? Locally all tests pass. I suspect some updated dependencies could be the issue. Perhaps networkx?

pckroon commented 2 years ago

E Not equal to tolerance rtol=1e-07, atol=0. An absolute tolerance of 0 sounds particularly strict. So probably indeed a change in default values due to a version change. I'll check if I can reproduce this locally.