Creating a conda environment with OpenMM-ML and PhysicsML

[wardhaddadin1]

There have been some difficulties with installing physicsml in the same environment with openmm-ml. As a workaround, we have found that the following sequence of installs works

conda create -p ./.venv python=3.11
conda activate ./.venv
pip install physicsml
conda install openmm-ml pytorch-gpu -c conda-forge

@peastman can you try this an confirm if it works for you? Thanks!

[peastman]

Doing it that way works. Here is what I did.

conda create --name test -c conda-forge python=3.11
conda activate test
pip install physicsml
mamba install -c conda-forge openmm-ml pytorch-gpu rdkit pytest

I then used pytest tests/openmm to run all the tests for the OpenMM interface, and everything passed.

Do you expect it to only work with Python 3.11, or should it also work with other versions?

[wardhaddadin1]

Ah that's great!

It's compatible with 3.8, 3.9, 3.10, and 3.11 (tests run for all these versions)

[peastman]

What about supporting 3.12?

[wardhaddadin1]

We don't have plans to support it currently, but I think we will at some point.