Make JAX an optional dependency #503
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This PR makes JAX an optional dependency at the pip level and raises a warning if JAX could not be imported to tell users it could be faster. On the `pip` side, there will be 2 different instal options: * `pip install pymbar` will install without JAX * `pip install pymbar[jax]` will install with JAX. Partial progress on choderalab#500. Until the [conda feedstock](conda-forge/pymbar-feedstock#34) issue is resolved with a new recipe, I want to leave choderalab#500 open to keep documenting it. Note: there is an outstanding TODO on the `README.md` file to fill in once we have an official name for the lite version on conda-forge.
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The docs failure has to do with Sphinx-RTD-Theme not being compatible with Sphinx 7.0+, not something we can directly control unless we add a |
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This PR makes JAX an optional dependency at the pip level and raises a warning if JAX could not be imported to tell users it could be faster.
On the
pipside, there will be 2 different instal options:pip install pymbarwill install without JAXpip install pymbar[jax]will install with JAX.Partial progress on #500. Until the conda feedstock issue is resolved with a new recipe, I want to leave #500 open to keep documenting it.
Note: there is an outstanding TODO on theResolved as pymbar-coreREADME.mdfile to fill in once we have an official name for the lite version on conda-forge.