Installation

First, create a Python 3.6+ virtualenv, then install RepEx by running the following commands:

pip install radical.entk
pip install radical.analytics
pip install gitpython
git clone https://github.com/radical-cybertools/radical.repex.git
cd radical.repex
pip install .

Please note that you will require RabbitMQ to successfully run RepEx. This is because Ensemble Toolkit uses RMQ, please follow directions here.

Secondly, please ensure that you have a working installation of your preferred MD engine (AMBER and GROMACS have been tested so far) as well as a version of python 3.6+ with numpy on the target resource.

Once installation is complete, run the following command to ensure that RepEx was correctly installed:

repex-version

This should display the repex version you have installed.