This repository contains code for the paper "Computational Discovery of Molecular C60 Encapsulants with an Evolutionary Algorithm". The project is divided into several independent stages. Each stage has a subfolder in the stages folder. Each stage may be divided into further sub-stages.

The basic idea is that every stage or sub-stage is executed in a Docker container for maximum reproducibility. As such, each stage or sub-stage will contain a create_image folder which holds all the data necessary to create the image for that stage. The image can be created by simply running the create_image/create_image.bash script. If you run these bash scripts in the correct order, you will reproduce the entire project from scratch.

Look at readmes of the individual stages for further information on each stage.