[Ifeffit] atoms crashes
bravel at bnl.gov
Fri Jun 3 10:24:37 CDT 2016
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()".
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 at bnl.gov
National Institute of Standards and Technology
Synchrotron Science Group at NSLS-II
Upton NY, 11973
More information about the Ifeffit