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marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies
Apache License 2.0
95 stars 43 forks source link

Lazy merge #589

Closed csbrasnett closed 5 months ago

csbrasnett commented 5 months ago

Lazy merging of chains as per #587. Instead of specifying groups of chains to merge, users can just give -merge all and all chains get merged.

csbrasnett commented 5 months ago

If/once you've merged the codecov update in #565 I'll merge main into here and I guess that'll fix the tests

pckroon commented 5 months ago

Excellent work, thanks!