Hi all, This is to let you know (if you haven't already heard) that the new GSAS-II software is available for you folks to try out. GSAS-II is a complete crystallographic package in development that will run on Windows, Linux & MacOSX machines (developed on Windows so best there). It makes extensive use of computer graphics, both as a user interface and to display results. To find information use http://tinyurl.com/GSASII, or just Google "GSAS-II"; it probably will be the first thing listed.
GSAS-II will read & process both x-ray and neutron (CW only) powder data in most any of the old GSAS file formats and single crystal data in IUCr CIF format. It can also read and process (e.g. calibrate & integrate) 2-D image powder data. Powder data processing includes peak fitting & indexing as well as Rietveld & Pawley refinement. Single crystal data can be used in combined or separate refinements as well. The system includes Fourier map preparation & display, peak picking and crystal structure display in a variety of forms (balls, balls & sticks, ellipsoids, polyhedra), as well as distance/angle/torsion/plane geometry results calculations with esds for the resultant data values. Constraint relations and equations may be applied upon parameters as needed. There is also a scheme for charge flipping structure solution for either single crystal or powder diffraction data (some further development is needed to complete this). More work is also planned to add facilities for restraints and rigid body refinement. Plans for handling neutron TOF data and analysis of magnetic/incommensurate/protein structures are in consideration. GSAS-II distributed via a subversion server here at Argonne Natl. Lab. and consists of python source code, some fortran source code (compiled for most platforms) and library modules, a suite of tutorials, and example data files. It requires python 2.7+ (but not python 3.+) and certain python packages (wxPython, numpy, scipy, matplotlib & pyOpenGL). Please see the wiki pages for full installation & operating instructions. If you give it a try, please let us know your experiences and especially if you find bugs & errors. Suggestions are welcome. There is a also brand new GSAS-II mailing list, see http://www.aps.anl.gov/mailman/listinfo/GSAS-II; we request users sign up. Bob Von Dreele & Brian Toby -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: message-footer.txt URL: <http://www.aps.anl.gov/pipermail/gsas-ii/attachments/20120703/9ad37c4f/attachment.txt>
