1. Department of Chemical Engineering, University College London, Torrington Place, London, WC1E 7JE, UK
2. Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
3. Research Software Development Group, Advanced Research Computing Centre, University College London, Gower Street, London, WC1E 6BT, UK