OpenFreeEnergy / openfe

The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
129 stars 17 forks source link

Add pymbar citations to duecredit #607

Closed IAlibay closed 1 month ago

IAlibay commented 10 months ago

We should add those when we call multistate_analysis or just load up from results.

richardjgowers commented 10 months ago

pymbar is currently always used with the Protocol? So it could just be stuffed alongside the existing citations we'll add for everything

mikemhenry commented 10 months ago

I think if there isn't a way to use the public API for a protocol without hitting pymbar, its fine to stuff on the protocol level, but if there is a way to skip using it, then we will need that granularity.

In the case of pymbar, since it is a package under my maintenance umbrella, we can upstream duecredit support (at least for pymbar4).