What is it about?

A paper presenting an update on GSAS-II, a comprehensive crystallographic package for all aspects of data analysis for materials (& proteins from powder diffraction) GSAS-II has been written in an agile strategy, where it was initially made available with relatively minimal capabilities (as described in Toby & Von Dreele, J. Appl. Cryst., 2013 46:544-9). Here we describe some of the newest things that GSAS-II does (as of 2014), particularly with regard to powder diffraction data reduction and fitting (Rietveld for example).

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Why is it important?

GSAS-II is the only general purpose crystallographic data analysis package to be started in the current century, to be written in a modern computer language (Python), or to tackle all stages of data analysis, particularly for materials/small-molecule projects, with a modern graphical user interface. It is open source. It replaces the now-dated GSAS/EXPGUI package (which currently gernerates ~500 citations/year), but provides a much more extensive set of capabilities (for example, structure solution, pattern indexing, area detector data calibration/integration, visualization...)

Perspectives

This paper covers many aspects of GSAS-II including structure solution, source code documentation, the framework used for generalized data import/exports, tutorials, but the description of parametric refinements and parametric fitting is probably the most valuable part of this paper. Since this was written, GSAS-II has been improved to combine two of the windows in Fig. 1 (a & b).

Dr Brian H. Toby
Argonne National Lab

Read the Original

This page is a summary of: What's new in GSAS-II, Powder Diffraction, October 2014, Cambridge University Press,
DOI: 10.1017/s0885715614000736.
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