Publish on pypi to make openmmtools pip installable

[pckroon]

Hi all,

Really short question, are there plans to make openmmtools pip installable like openmm itself?
Thanks!

[mikemhenry]

That is a good question! Before OpenMM was on PyPI, the answer was "no" since it didn't make a lot of sense to have a package on PyPI if all the deps were not also on PyPI. I will take a look at our current deps https://github.com/conda-forge/openmmtools-feedstock/blob/main/recipe/recipe.yaml#L31-L45 and see if they are all available on PyPI. If they are, we can look into release this package on PyPI.

Do you have a specific use case/need in mind on why you would prefer the package on PyPI?

Thanks!
Mike

[pckroon]

I have a small hobby project where I need to optimize a bunch of sidechain conformations, and I was hoping to leverage some of openmmtools' Monte Carlo infrastructure rather than having to roll my own (again). And I have some experience publishing packages on pypi, but not in conda-forge. So I prefer to stick to things I know :)

[christiansenh]

I would second the "request" for publication on PyPI. I do not like to use conda, and currently manually install openmmtools via "pip install git+https://github.com/choderalab/openmmtools.git".

There are a couple of dependencies that are not on PyPI that need to be installed in a similar way using "git+", so these would probably also need to move to PyPI.

The only (minimally) problematic one is https://github.com/choderalab/mpiplus, which does not support current Python versions. I previously made a (trivial) pull request to fix the issue, but there was no activity: choderalab/mpiplus#11