[Ifeffit] Problem Importing CIF files into Larch

[Vincent Wu]

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 <newville at 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 <amolagarwal2025 at 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
>>
>>
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