soprano.calculate

Contains all modules, classes and functions relevant to calculating properties of existing structures and collections, from basic ones to energetic and spectroscopic properties.

Modules

gulp	Classes and functions to carry out calculations using the bindings to GULP (General Utility Lattice Program), a software providing a lot of useful calculations with empirical force fields, partial charge calculations, Ewald summation of Coulombic interactions and more.
nmr	Classes and functions for simulating NMR spectroscopic results from structures with simplified algorithms.
powder	Classes and functions for powder averaging schemes
xrd	Classes and functions for simulating X-ray diffraction spectroscopic results from structures.