[Ifeffit] atoms crashes

Jesús Eduardo Vega Castillo jevecas at gmail.com
Fri Jun 3 10:57:41 CDT 2016

Thank you

2016-06-03 12:24 GMT-03:00 Bruce Ravel <bravel en bnl.gov>:

> 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 en 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/
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