Installation

First clone the repository and cd into the repository root folder:

git clone https://github.com/omsf/OpenPharmMDFlow.git
cd OpenPharmMDFlow

Warning

This software is still in early developlment

Install dependencies using Micromamba:

micromamba create -n openpharmmdflow -c conda-forge --file conda-envs/macos-latest.yaml

or

micromamba create -n openpharmmdflow -c conda-forge --file conda-envs/ubuntu-latest.yaml

depending on your operating system.

Note

If you run into network errors, you may need to configure a proxy.

Then activate the environment and install the package:

micromamba activate openpharmmdflow
python -m pip install . --no-deps

Tests

First install test dependencies:

micromamba install -c conda-forge pytest pytest-xdist

Now run the tests:

pytest -n auto -v