mcpele : Monte Carlo Python Energy Landscape Explorer¶
Source code: https://github.com/pele-python/mcpele
Documentation: http://pele-python.github.io/mcpele/
Flexible and efficient Monte Carlo general purpose framework and MPI/mpi4py based Replica Exchange Method, built on the pele foundations. mcpele provides a seamless integration of the tools for energy landscape exploration built in pele. The package also acts as a plugin for the Nested Sampling project.
Through its c++ interface, mcpele makes Monte Carlo simulations available to researchers with little programming experience, without having to compromise on efficiency. Furthermore mcpele abstracts each element of a Monte Carlo simulation eliminating the need for frequent code rewriting that experienced Monte Carlo developers typically go through, thus reducing the time required for the implementation of an idea and reducing the occurrence of bugs.
Figure 1: Diagramatic representation of the mcpele framework. On the right is a hard spheres fluid equilibrated by uniform sampling in a cubic box with periodic boundary conditions.¶
mcpele has been authored by Stefano Martiniani, Ken J Schrenk and Jacob Stevenson at the University of Cambridge. The project is publicly available under the GNU general public licence.