CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoff

Automatic differentiation and unit propagation can be used. The implementation provides a framework for the development of new analysis tools and simulations with custom potentials. The performance of resulting computations is comparable to state-of-the-art implementations of neighbor list algorithms and cell lists, available in specialized software.

Examples are provided for the computation of potential energies, forces, distribution of pairwise velocities, neighbor lists and other typical calculations in molecular and astrophysical simulations. The Julia package is freely available at m3g.github.io/CellListMap.jl. Interfacing with Python and R with minimal overhead is possible.