[Ifeffit] Larch and calculation of theoretical EXAFS via cif -files part 2

[Matt Newville]

Hi Stefan,

Hmm, it looks like the pymatgen CIF parser is having a hard time with that
file.
I'll investigate...

On Mon, Aug 14, 2023 at 10:12 AM Mangold, Stefan (IPS) <
stefan.mangold at kit.edu> wrote:

> Dear all,
>
> i have another set of cif files, which also don't work on larch. They work
> with Artemis, except that they hit the 500 atoms limit per cluster. This
> won't be a problem in larch, because of the option to exclude the H-atoms.
>
> One problem seems to occur on the line
>
> _chemical_formula_moiety
> ;
> 2(C18 H36 K1 N2 O6 1+),Bi2 2-
> ;
>
> which I rewrote to
>
> _chemical_formula_moiety '2(C18 H36 K1 N2 O6 1+),Bi2 2-'
>
>
> but still I got the message
>
> Error reading CIF File:
> /Users/stefanmangold/Documents/eigene_Daten/Messdaten/PrepMessungen/XPS-Proben/Bi2-crypt-222_e.cif
> Traceback (most recent calls last):
>   File
> "/Users/stefanmangold/xraylarch/lib/python3.10/site-packages/larch/wxlib/cif_browser.py",
> line 618, in onImportCIF
>     cif_data = parse_cif_file(path)
>   File
> "/Users/stefanmangold/xraylarch/lib/python3.10/site-packages/larch/xrd/amcsd.py",
> line 142, in parse_cif_file
>     raise ValueError(f'Cannot read symmetries from file {filename:s}')
> ValueError: Cannot read symmetries from file
> /Users/stefanmangold/Documents/eigene_Daten/Messdaten/PrepMessungen/XPS-Proben/Bi2-crypt-222_e.cif
>
>
> Anybody an idea, I attached the unchanged file (Bi2-crypt-222.cif) and the
> edited file (Bi2-crypt-222_e.cif). Any idea what’s wrong?
>
>
>
>
> best regards
>
> Stefan
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>


-- 
--Matt Newville <newville at cars.uchicago.edu> 630-327-7411
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20230814/b93779f4/attachment-0001.htm>