[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/
> Software: https://github.com/bruceravel
> Demeter: http://bruceravel.github.io/demeter/
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