Pip install

[xperrylinn]

Howdy!

I'm having some trouble with the setup.

Installation via pip install git+ssh://git@github.com/orionarcher/pymatgen-io-openmm.git or pip install . (from repo root) seems to not be installing the appropriate dependencies, because I'm getting ModuleNotFoundError errors. For example,

• from pymatgen.io.openmm.schema import InputMoleculeSpec --> ModuleNotFoundError: No module named 'openff'.
• from pymatgen.io.openmm.sets import OpenMMSet --> ModuleNotFoundError: No module named 'openmm'

I noticed the install_requires attribute in the setup.py is commented out. I tried uncommenting this and installing using the methods above, but still no luck.

[xperrylinn]

It seems like the issue is openff-toolkit dependency is only available over conda-forge, so a pip install wont work. After running conda install -c conda-forge openff-toolkit, I was able to get past these snags.

[xperrylinn]

@orionarcher, what's the correct installation approach?

[orionarcher]

Ahh yeah, sorry about that. Unfortunately the openff packages are not available on pypi so they need to be installed via conda-forge.

I opened an issue, #14, as a reminder to write up install instructions.

[xperrylinn]

Awesome. Thank you!