Standard installation through pip and conda

TL;DR: don’t pip install prolif yet

ProLIF currently depends on a custom fork of MDAnalysis which is not available on the PyPI repositories. This is because ProLIF depends on features that are not yet merged in the main branch of MDAnalysis, and that will be available in one of their next release.

Until all the needed features are released on PyPI, I have to rely on this custom fork, which makes it impossible to upload ProLIF v0.3.0 and above to PyPI (see this build for more technical info).

The package that is currently installed with pip install prolif is a much older version that corresponds to this GitHub repository that I decided to deprecate as it has bugs, is untested, and could only read some MOL2 files.

Once the MDAnalysis update is on PyPI, I’ll upload the releases there. For conda, I’m guessing the issue will be the same (I doubt that I can have dependencies that aren’t on conda/pip) so I’ll wait for this as well.

For now, stay safe and pip install git+https://github.com/chemosim-lab/ProLIF.git, or even better, refer to the installation instructions.

[cbouy]

@IAlibay sure, from what I remember it was close to being done, maybe missing a few tests. I’ve just rebased the branch from develop, I’ll do my best to tackle test failures and missing coverage when that’s done.

[hadim]

Thanks for the update @cbouy.

Just ping again once ready, and I will warp up the feedstock PR.