[GSAS-II] GSAS-II mail announcement

[Robert Von Dreele]

  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




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