Installation

This page details how to install OpenMMDL on your local device.

Installation via conda-forge

OpenMMDL is implemented in conda-forge and can be installed for linux-based system with the following command line:

conda install -c conda-forge openmmdl

Installation via repository

OpenMMDL can be installed through the cloning of the repository and the installation of the required packages listed in environment.yml or requirements.txt

The first step of the installation of OpenMMDL on your device consists in the cloning of OpenMMDL to your home directory. This can be achieved by using the following command lines:

cd ~
git clone https://github.com/wolberlab/OpenMMDL

OpenMMDL is written in Python 3.10 and uses several packages, which can be easily installed on a separate environment using conda (we recommend using miniconda):

cd OpenMMDL
conda create -n openmmdl -c conda-forge --file requirements.txt

After installation, activate the conda environment:

conda activate openmmdl

Install the OpenMMDL package with the required entry points via pip:

pip install .

This should lead to the environment having now all the required packages and entry points for OpenMMDL.

Installation via Docker

OpenMMDL is mainly supported for Linux distribution systems, thus for Windows and MacOS the installation with docker may be preferred, due to docker creating an image with ubuntu:22.04.

For this first clone this repository:

cd ~
git clone https://github.com/wolberlab/OpenMMDL

change the path to the OpenMMDL folder and build the docker image from there:

cd OpenMMDL
docker build -t openmmdl_env .

This will build the OpenMMDL image with docker. Now that it is build you can access it through an interactive terminal:

docker run -it --name openmmdl_test openmmdl_env

From there you can access all the OpenMMDL entry points. Currently due to OpenMMDL Setup using flask it can be difficult to access it through the docker image.