choderalab / pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)
http://pymbar.readthedocs.io
MIT License
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Make JAX an optional dependency #503

Closed Lnaden closed 1 year ago

Lnaden commented 1 year ago

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:

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 the README.md file to fill in once we have an official name for the lite version on conda-forge.~ Resolved as pymbar-core

codecov[bot] commented 1 year ago

Codecov Report

Merging #503 (dcc6b6d) into master (2740798) will decrease coverage by 0.15%. The diff coverage is 86.66%.

Lnaden commented 1 year ago

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 requirements.txt and pin sphinx for RTD. But then we have an requirements file which will kind of confuse the installer, so I dont want to do that. Some talk of changing to Furo, but different issue than here.