problems with pip installation

[David-Araripe]

First of all, thanks for the nice package!

While trying it out I encountered two problems after installing it with python -m pip install kartograph:

1. The package installed didn't have dill in the list of dependencies (I see that's fixed now on the pyproject.toml);
2. Installing kartograph via pip also installed an outdated version of gufe (0.4), which didn't have some functions used by this package.

One thing that could be done is to add information on the README file that the packages can also be installed directly from their respective GitHub repos, as in:

python -m pip install git+https://github.com/OpenFreeEnergy/gufe.git
python -m pip install git+https://github.com/OpenFreeEnergy/kartograf.git

The drawback of this approach is that having this listed on the pyproject.toml as an installation strategy prevents the package from being uploaded to PyPI.

Please let me know if that's something you'd like to have, happy to make a PR.

[IAlibay]

Thanks for reporting this @David-Araripe.

My 2 cents (hoping that others will weigh in too). Because of gufe's openff-toolkit dependency, I'm not sure if it's possible to do a proper pypi release of kartograf. The idea was brought up here: https://github.com/OpenFreeEnergy/gufe/issues/247 but I'm not sure how feasible it is anymore.

[David-Araripe]

Thanks for reporting that @IAlibay , I didn't notice that since my environment already had openff-toolkit installed. Good to know!

[RiesBen]

Hi @David-Araripe , Thanks a lot for your suggestions! :)

From here I take, the following:

• [ ] New pip release - soon
• [x] Update readme for dev install instructions
• [x] check why gufe is so old :)

[RiesBen]

This is solved.