This week I have gotten two bug reports for site symmetry showing up wrong. I 
have verified in the case of the first (and I presume for the other, below) 
that the problem is due to a known bug 
( in the latest version of numpy 
(1.10.1). I saw this bug on a Mac, but it may not be restricted to only that 
platform. The workaround seems to be to not use that version of the package.

In anaconda there is a simple command:

conda install numpy=1.9 matplotlib

that can be used to downgrade to the previous version of numpy (which also 
requires a downgrade for matplotlib). The next version of numpy (1.10.2) is 
almost ready to go, so this should be a short-term problem. This will not be a 
problem for EPD or Canopy users, since numpy 1.10.1 is not available in those 


Begin forwarded message:

From: Bernd Maier
Subject: Bug in GSAS-II
Date: November 13, 2015 at 2:39:36 AM CST
To: "Toby, Brian H." <<>>

Dear Brian,

there is a bug in GSAS-II:

Nuclear phase, space group R -3 c, phase calcite. The Oxygen atom sits on 18e
(z,0,0.25) with site symmetry .2 and multiplicity of 18. However, if I enter
the coordinates in GSAS-II (0.257 0 0.25) the site becomes 36f with site
symmetry 1.

Can you verify this?

All the best,

Brian H. Toby, Ph.D.                            office: 630-252-5488
Advanced Photon Source Chief Computational Scientist
Senior Physicist/Computational X-ray Science Group Leader
9700 S. Cass Ave, Bldg. 401/B4192                 cell: 630-327-8426
Argonne National Laboratory
Argonne, IL 60439-4856         e-mail: brian dot toby at anl dot gov
"We will restore science to its rightful place, and wield technology's 
wonders... We will harness the sun and the winds and the soil to fuel our cars 
and run our factories...  All this we can do. All this we will do."

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