[Ifeffit] Problem with cif file in larch

[Otal Eugenio]

Dear Matt,
Thanks for your answer!
I tested the same .cif on another computer and works fine, even if it is an
older version, 0.9.65.
On the computer I had a problem, I have 0.9.67. I reinstalled Larch
completely and now works fine.
Thanks for taking the time to work on Larch,
Best regards.



(^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=)

Eugenio H. OTAL
Assistant Professor
Dept. of Materials Chemistry
Shinshu University
4-17-1 Wakasato, Nagano 380-8553, JAPAN
eugenio_otal at shinshu-u.ac.jp
https://sites.google.com/view/zettsu-laboratory/news-updates



On Fri, Mar 24, 2023 at 11:08 PM Matt Newville <newville at cars.uchicago.edu>
wrote:

> Hi Eugenio,
>
> Sorry for the trouble.  For sure, interpreting CIF files can be tricky!
> But, I can read that CIF file with XAS Viewer, larch version 0.9.67.  It
> doesn't fully read all the data about the publication, and it can generate
> a plausible Feff.inp file.
> Can you verify that you have a fairly recent version?
>
> I see that there are Unicode characters in the file, but these seem to me
> to be UTF-8 compatible.   If you are still seeing trouble, this might be
> part of the problem.  You might have better luck if you remove these
> (specifically the line with "_chemical_name_structure_type", which I
> think you can just remove).   If that *does* help, can you also report
> what your default Unicode encoding is: from either Python or the Larch
> buffer in XAS Viewer, do
>
>    import sys
>    print(sys.getdefaultencoding())
>
>
> Unfortunately, the current code is not super helpful in reporting why it
> couldn't read the CIF file - this should be improved!
>
>
>
> On Fri, Mar 24, 2023 at 2:20 AM Otal Eugenio <eugenio_otal at shinshu-u.ac.jp>
> wrote:
>
>> Hi all,
>> In November I was generating the feff-path in Larch using the .cif file I
>> attached.
>> Now I am generating additional paths from another absorbing atom and I am
>> getting the error message "Error opening .cif file" using the same .cif
>> file.
>> Any ideas?
>> Best regards.
>>
>>
>>
>> (^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=)
>>
>> Eugenio H. OTAL
>> Assistant Professor
>> Dept. of Materials Chemistry
>> Shinshu University
>> 4-17-1 Wakasato, Nagano 380-8553, JAPAN
>> eugenio_otal at shinshu-u.ac.jp
>> https://sites.google.com/view/zettsu-laboratory/news-updates
>>
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>
>
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