GSAS-II: the genesis of a modern open-source all purpose crystallography software package

Abstract

The newly developedGSAS-IIsoftware is a general purpose package for data reduction, structure solution and structure refinement that can be used with both single-crystal and powder diffraction data from both neutron and X-ray sources, including laboratory and synchrotron sources, collected on both two- and one-dimensional detectors. It is intended thatGSAS-IIwill eventually replace both theGSASand theEXPGUIpackages, as well as many other utilities.GSAS-IIis open source and is written largely in object-oriented Python but offers speeds comparable to compiled code because of its reliance on the Python NumPy and SciPy packages for computation. It runs on all common computer platforms and offers highly integrated graphics, both for a user interface and for interpretation of parameters. The package can be applied to all stages of crystallographic analysis for constant-wavelength X-ray and neutron data. Plans for considerable additional development are discussed.