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.mang...@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@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
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