nxs: a program library for neutron cross section calculations

Abstract

A collection of routines for calculating neutron scattering and absorption cross sections on the basis of crystal structure descriptions is presented and implemented in the new and reusablenxsprogram library. An example program providing a graphical user interface to thenxsfunctions is created to demonstrate their usage. The flexibility of the library and the possibilities for multiple areas of application are shown by further examples involving Monte Carlo neutron simulations concerned with imaging experiment validation and neutron instrument development.