search

marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies
Apache License 2.0
84 stars 37 forks source link

Update aminoacids.ff #526

Closed fgrunewald closed 1 year ago

fgrunewald commented 1 year ago

remove redundant link in ff martini3001

fgrunewald commented 1 year ago

@pckroon what about this lint stuff?

pckroon commented 1 year ago

The lint is an issue. I would like to improve it, but I don't have the time. If you do have the time I would be very grateful. Otherwise I'm seriously considering running black to take care of it all.

pckroon commented 1 year ago

Or we stop running pylint. But that sounds wrong.

pckroon commented 1 year ago

This change does actually cause integration test failures: https://github.com/marrink-lab/vermouth-martinize/actions/runs/5376759722/jobs/9761396366

fgrunewald commented 1 year ago

@pckroon I guess we keep it as implicit default then?

pckroon commented 1 year ago

I guess so. Does it mean issue #525 is invalid?

fgrunewald commented 1 year ago

@pckroon I the issue an discussion. If I understand the people involved correctly this is not the intended use-case for this link, but now it is.