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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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add warning when mod not found #556

Closed csbrasnett closed 11 months ago

csbrasnett commented 11 months ago

Addresses #553

pckroon commented 11 months ago

Thanks! I appreciate how subtle and small your solution is :) It does cause some test failures though, could you take a look at those? And could you add a test that the warning gets issued?

csbrasnett commented 11 months ago

Thank you Peter! And thanks to @jan-stevens for help with fixing the tests :)

pckroon commented 11 months ago

This looks good to me! The tests failed since your first warning assumed a resid (and resname) would always be available in a resspec. Since the _format_resname doesn't make that assumption, no more test failure.