After a bit more investigation, it seems that the Atoms GUI does, in fact, check that hings like A are interpretable as numbers.

However, the part of the code that attempts to import an atoms.inp or CIF file does not make that same check properly.

So, you have uncovered something that is certainly a bug.  Thanks!

For the time being, you need to be sure that the crystal data files you are attempting to read do not have things like "a = 3.839()".

Cheers,
B

On 06/03/2016 11:12 AM, Bruce Ravel wrote:

It seems as though the crystal data you gave to atoms was slightly
different from what you sent in your first email.

The stack trace suggests that you gave '3.839()' as the value for the A
lattice constant.  That is, you included the open and close parentheses,
even though what you sent in your earlier email does not have the parens.

It seems that the mistake is that Atoms allows you to put a string that
is not interpretable as a number in the little box for the value of A. I
had thought I checked against that, but perhaps not.  I'll investigate.

The work-around is to be careful that things that are supposed to be
numbers actually are numbers.

The solution is for me to make sure that Atoms checks that the input
data are syntactically correct before it gets used.  I will put that on
my to do list.

--
 Bruce Ravel  ------------------------------------ bravel@bnl.gov

 National Institute of Standards and Technology
 Synchrotron Science Group at NSLS-II
 Building 535A
 Upton NY, 11973

 Homepage:    http://bruceravel.github.io/home/
 Software:    https://github.com/bruceravel
 Demeter:     http://bruceravel.github.io/demeter/
_______________________________________________
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit