On 12/02/2016 09:01 AM, Bruce Ravel wrote:
Your cif file triggered a very specific bug in my software that has
nothing to do with your recent difficulties.
Had you picked almost any other cif file for any other material, you
would have been fine.
I am guessing you chose this one:
http://www.crystallography.net/cod/cod/cif/7/20/60/7206075.cif
or something very similar. Demeter makes a mistake parsing the space
group symbol in that file.
Try this:
http://cars9.uchicago.edu/atomsdb/TiO2-ana.inp
It seems to work correctly without triggering the specific problem that
the cif file triggers which, again, has to do with the specific symbol
used and how Demeter parses it.
Thanks for reporting this. I'll work on it.
I just pushed a fix for this to github.
The project file you sent me is not fixable (well ... not easily). The
best thing to do is to discard it and start again.
Thanks again for uncovering a fairly obscure bug!
B
--
Bruce Ravel ------------------------------------ bra...@bnl.gov
National Institute of Standards and Technology
Synchrotron Science Group at NSLS-II
Building 743, Room 114
Upton NY, 11973
Homepage: http://bruceravel.github.io/home/
Software: https://github.com/bruceravel
Demeter: http://bruceravel.github.io/demeter/
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