This project contains the scripts used to design new redoxmers with ExaMol. The scripts go from the intiial validation of the quantum chemistry methods used in ExaMol up through the analysis of the run after completion.
First clone this repository to the computer you'll use to design molecules:
git clone https://github.com/exalearn/examol-redoxmers.git
You can then build the entire environment with Anaconda:
cd examol-redoxmers
conda env create --file envs/environment-cpu.yml --force
The above command builds the environment for a commodity CPU. We will provide environments compatible with supercomputers over time.