[Ifeffit] Demeter Atoms & Vesta

[Andrew Korinda]

Thanks Bruce.

My route certainly hasn't been the most direct but more of a temporary
bridge between two collaborators. I'll look into implementing your
suggestions the next go-round.

Andy K.

On Thu, Mar 22, 2012 at 2:55 PM, Bruce Ravel <bravel at bnl.gov> wrote:
> On Monday, February 20, 2012 10:16:59 am Andrew Korinda wrote:
>> I finally decided to try using Demeter and this morning went to use
>> Athena. Opening my data was all fine but importing the cif file into
>> atoms got me in trouble. Upon selecting the file I got a pop-up saying
>> "Choose a record from this CIF file" however there is nothing listed.
>> If I click OK, the program crashes. This is also reproducible if I run
>> stand-alone ATOMS. I have generated the CIF files from VESTA where I
>> modify the crystal structure manually. This hasn't caused an issue in
>> the past but with Demeter, perhaps there is a header I need to add?
>> Attached is the CIF file I'm trying to use along with the error logs.
>> Also I am using Windows 7 and the previous IFEFFIT is still installed.
>
> Hi Andrew,
>
> I know that I am grossly overdue in responding to this email.
>
> I found the bug that resulted in the record selection dialog being
> posted with no content.  Thanks for that.
>
> As far as I can tell, VESTA -- if I got the correct VESTA off of
> Google -- is a biomolecule visualization program.  You edit a moelcule
> and have it write out coordinates.  It seems a little convoluted to
> write out a large volume unit cell in the P1 space group.  To my mind,
> it would be more straightforward to have VESTA write out cartesian
> coordinates and drop them in some feff.inp boilerplate.
>
> On one hand that is a bit more fussy work.  On the other hand, it
> avoids having to rely upon Demeter's CIF implementation, which relies
> upon a fairly crappy CIF parser (which was not written by me, I hasten
> to add!).
>
> But anything that works is worth doing, I suppose.
>
> Your bug will be fixed in the next release.  Sorry again for the long
> wait -- I really do take all bug reports very seriously.
>
> B
>
>
>
> --
>
>  Bruce Ravel  ------------------------------------ bravel at bnl.gov
>
>  National Institute of Standards and Technology
>  Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
>  Building 535A
>  Upton NY, 11973
>
>  My homepage:    http://xafs.org/BruceRavel
>  EXAFS software: http://cars9.uchicago.edu/ifeffit/Demeter
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