add prolif

[hadim]

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[conda-forge-linter]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipes/prolif) and found it was in an excellent condition.

[hadim]

@cbouy the tests are failing with 0.3.4 and mdanalysis 2.0.0. Is that excepted, and should I disable those during the conda package build?

[hadim]

@conda-forge/staged-recipes please review

[cbouy]

Hey @hadim, ProLIF uses a custom fork of MDAnalysis which hasn't yet made it to their main branch and is scheduled for v2.1.0 through this PR.

For this reason, it's not yet possible to upload prolif v0.3.4 and the previous ones to PyPI as the dependency for MDAnalysis is not mdanalysis >=2.0.0 in the setup.cfg file but mdanalysis @ git+https://github.com/cbouy/mdanalysis.git@prolif#subdirectory=package.
I'm not sure if conda accepts repos as dependencies, so it might have to wait for the PR to be merged.
I opened an issue for this on the ProLIF repo here.

Also beware that the version currently on PyPI (prolif v0.2.0) is the one from cbouy/ProLIF which I archived, and the current development moved to chemosim-lab/ProLIF so the about section needs an update.

PS: thanks again for taking care of the conda packaging though !!

[hadim]

Thanks @cbouy. The doc at https://prolif.readthedocs.io/en/latest/source/installation.html (bottom of the page) says to wait for mdanalysis 2.0.0, so I thought it was good to go.

Since we need to wait to 2.1.0, we can't merge here for the moment.

Blocked by MDAnalysis/mdanalysis#3446

[hadim]

@conda-forge/staged-recipes dont review and dont merge here please.

[hadim]

@cbouy do you want to review here before I ping a conda forge reviewer? Also do you want to be added as a maintainer?

[cbouy]

Hey @hadim, sure!

Won't the mdanalysis >=2.2.0 requirement be ignored when running {{ PYTHON }} -m pip install . -vv? Since the setup.cfg still contains the mdanalysis @ git+https://github.com/cbouy/mdanalysis.git@prolif#subdirectory=package requirement.

Could you pin RDKit to >=2020.09.1?

Also, I'm planning on releasing 1.0.0 (PR chemosim-lab/ProLIF#54) with the correct requirement in the setup.cfg tomorrow (maybe even tonight) so might be worth to wait.

And yes, please add me to the maintainers.

[hadim]

Won't the mdanalysis >=2.2.0 requirement be ignored when running {{ PYTHON }} -m pip install . -vv? Since the setup.cfg still contains the mdanalysis @ git+https://github.com/cbouy/mdanalysis.git@prolif#subdirectory=package requirement.

It's in the recipe and so the users installing the package will have to respect mdanalysis >=2.2.0 which is what we want. Unless I misunderstood something?

so might be worth to wait.

yes I think it makes more sense. Ping me here when the release is on pypi and will update the PR.

[hadim]

@cbouy i think we are good here but feel free to review again.

@conda-forge/help-python ready for review

[hadim]

thanks @ocefpaf

[cbouy]

thanks to both of you!