[Ifeffit] error message when trying to reopen Artemis file

Bruce Ravel bravel at bnl.gov
Fri Dec 2 08:48:09 CST 2016

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!


  Bruce Ravel  ------------------------------------ bravel at 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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