Hello, I've found that if I have cif files that don't work with Larch, I use Pymatgen to read the CIF and output a Pymatgen generated CIF, which would then work with Larch. I believe that Pymatgen cleans up cifs in a way, so that they become compatible.
Vincent On Mon, Aug 16, 2021 at 1:22 PM Matt Newville <newvi...@cars.uchicago.edu> wrote: > Hi Amol, > > Sorry for the delay, I was offline most of last week. Thanks for posting > these CIF files. > I think these should be usable -- the basic "cif2feffinp()" function works > on these to generate a valid Feff.inp, but the GUI CIF Browser is > currently expecting additional fields such as publication information. I > guess those fields should be optional. I think there is another issue > with using multi-site CIF structures that I want to look into. > So, I hope to get this fixed soon, but I also want to tackle a few other > issues before posting a completely new version. > > --Matt > > > On Tue, Aug 10, 2021 at 4:12 PM <amolagarwal2...@u.northwestern.edu> > wrote: > >> Hi, >> >> I hope you are doing well. I am writing regarding some issues that I am >> having with opening my CIF files in Larch. I have used these same CIF files >> in the past in Artemis to run feff calculations. When I open these files in >> the Larch open feff tab, it shows a dialog box saying that there is an >> error opening the CIF file. This is happening with all my CIF files and I >> am not sure why. I am attaching a couple of these CIF files. I would really >> appreciate some help on this. >> >> >> >> Amol Agarwal >> >> PhD Student >> >> Materials Science & Engineering | Northwestern University >> >> >> _______________________________________________ >> 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 >> > > _______________________________________________ > 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 >
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