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I have a use case where I need some components of the pymbar that is not solver related like the decorrelation, so I install pymbar-core=4. In the same environment, I install openfe, which then pulls in pymbar=3. So in the same conda environment, I have pymbar-core=4 and pymbar=3, which is kind of bad.
I think it might be better to have jax and none-jax variant of pymbar as different build varient of pymbar?
I think the cleaner fix is to prohibit pymbar-core from being installed with pymbar=3.x (which we can do with a new build of pymbar 3 + a metadata repo patch).
I don't really know what this package does, but in general if JAX can be treated as an optional dependency for some set of functionality, splitting the package out is a good idea
I have a use case where I need some components of the pymbar that is not solver related like the decorrelation, so I install
pymbar-core=4
. In the same environment, I install openfe, which then pulls in pymbar=3. So in the same conda environment, I havepymbar-core=4
andpymbar=3
, which is kind of bad.I think it might be better to have jax and none-jax variant of pymbar as different build varient of pymbar?
Related to #500
I made a branch to show the solution that I came up with conda-forge/pymbar-feedstock#43
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