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Add pymbar citations to duecredit #607

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IAlibay opened this issue Nov 1, 2023 · 2 comments · May be fixed by #753
Open

Add pymbar citations to duecredit #607

IAlibay opened this issue Nov 1, 2023 · 2 comments · May be fixed by #753

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@IAlibay
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IAlibay commented Nov 1, 2023

We should add those when we call multistate_analysis or just load up from results.
@richardjgowers
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pymbar is currently always used with the Protocol? So it could just be stuffed alongside the existing citations we'll add for everything

@mikemhenry
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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).

@IAlibay IAlibay added this to the 1.0.0 milestone Dec 13, 2023
@IAlibay IAlibay linked a pull request Mar 4, 2024 that will close this issue
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@richardjgowers richardjgowers removed this from the 1.0.0 milestone Mar 26, 2024
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Pymbar duecredit OpenFreeEnergy/openfe
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@richardjgowers @mikemhenry @IAlibay