Dear Stefan,

I have also worked quite a lot in parsing CIF files with Pymatgen and I 
would be interested in having access to some of those 40% files that do 
not work in Larch.

Please, could you include me when sending those files to Matt? 
Otherwise, if the files can be publicly shared, I would recommend 
opening an issue on Github, in order that we can keep track of this:

https://urldefense.us/v3/__https://github.com/xraypy/xraylarch/issues__;!!G_uCfscf7eWS!cdf0-UtstXASovZB69JJfkSTGe_tMek-GgrAA_XfiYwTSfywljMsn2AFWvAw0kADMohSNNQfU65Onp7inZSKOQlJnDpg3k9Ro-Mezw$

Best,
Mauro

On 29/09/2024 16:11, Matthew Newville via Ifeffit wrote:
> Hi Stefan, For sure, correctly parsing CIF files is challenging, and the 
> error messages we get from pymatgen for why a particular CIF could not 
> be fully interpreted are not always very helpful. Some programs generate 
> CIF but are just missing
> ZjQcmQRYFpfptBannerStart
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> 
> Hi Stefan,
> 
> For sure, correctly parsing CIF files is challenging, and the error 
> messages we get from pymatgen for why a particular CIF could not be 
> fully interpreted are not always very helpful.  Some programs generate 
> CIF but are just missing key information or use tags that are not 
> recognized.  OTOH, there are a lot of CIF files that do work.
> 
> If you’re having trouble with 40% of the CIF files, it seems likely that 
> other people are having trouble with similar files.  Sending a few of 
> those to us might be able to help us figure out if there is a systematic 
> problem that we can fix.
> 
> --Matt
> 
> *From: *Mangold, Stefan (IPS) <stefan.mangold@kit.edu>
> *Date: *Sunday, September 29, 2024 at 6:21 AM
> *To: *Matthew Newville <newville@cars.uchicago.edu>
> *Cc: *XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
> *Subject: *Re: Can't get access to WebAtoms via http:// 
> millenia.cars.aps.anl.gov/webatoms/ <https://urldefense.us/v3/__http://
> millenia.cars.aps.anl.gov/webatoms/__;!!G_uCfscf7eWS! 
> dakoWTvspWy2zk4utlxfl- 
> zwfs5SWs_zJblgNevRRsacb9xisYbdXd2em31YHNG4_m6roKL4iENfjuGOGnf3iwtatE5J4oxMwMEB1NI$>
> 
> Dear Matt,
> 
> thanks for the feedback. The advantage of WebAtoms was, it was capable 
> to process files, which larch can’t and it is much more „verbose“. With 
> WebAtoms I got so much feedback, that I was able to „repair“ the files.
> 
> Typically about 40 % of cif-files, I get within cooperations from 
> partners doing diffraction on the same samples are not compatible with 
> larch.
> 
> Best regards
> 
> Stefan
> 
> 
> 
>     Am 27.09.2024 um 18:25 schrieb Matthew Newville
>     <newville@cars.uchicago.edu <mailto:newville@cars.uchicago.edu>>:
> 
>     Hi Stefan,
> 
>     Yes, we know this is down, and sorry for that.  In fact, we talked
>     about this at the most recent Larch developers meeting (which is
>     more of a discussion with people interested in influencing its
>     development, so if anyone is interested in giving feedback on these
>     tools or joining such a conversation, let me know).  The current
>     plan is to replace it with a web app that interfaces with Larch and
>     pymatgen to generate Feff (and hopefully FDMNES) inputs.
> 
>     I hope we can get a prototype up soonish, but I think this entire
>     area (CIF/XYS_Structure -> XAS inputs, and maybe related “databases
>     of pre-calculated first shell XAS scattering) are continually
>     brought up as needing more attention.
> 
>     So, if you or anyone else has thoughts or suggestions on these
>     topics, we would love to hear them.
> 
>     --Matt
> 
>     *From:*Mangold, Stefan (IPS) via Ifeffit
>     <ifeffit@millenia.cars.aps.anl.gov
>     <mailto:ifeffit@millenia.cars.aps.anl.gov>>
>     *Date:*Friday, September 27, 2024 at 11:06 AM
>     *To:*XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov
>     <mailto:ifeffit@millenia.cars.aps.anl.gov>>
>     *Cc:*Mangold, Stefan (IPS) <stefan.mangold@kit.edu
>     <mailto:stefan.mangold@kit.edu>>
>     *Subject:*[Ifeffit] Can't get access to WebAtoms via http://
>     millenia.cars.aps.anl.gov/webatoms/ <https://urldefense.us/v3/
>    __https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/webatoms/__;!!G_uCfscf7eWS!__;!!G_uCfscf7eWS!cdf0-UtstXASovZB69JJfkSTGe_tMek-GgrAA_XfiYwTSfywljMsn2AFWvAw0kADMohSNNQfU65Onp7inZSKOQlJnDpg3k_1UxcXkQ$
>     dakoWTvspWy2zk4utlxfl-
>     zwfs5SWs_zJblgNevRRsacb9xisYbdXd2em31YHNG4_m6roKL4iENfjuGOGnf3iwtatE5J4oxMwMEB1NI$>
> 
>     Dear all,
> 
>     I have a problem to open WebAtoms via http://
>     millenia.cars.aps.anl.gov/webatoms/ <https://urldefense.us/v3/
>    __https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/webatoms/__;!!G_uCfscf7eWS!__;!!G_uCfscf7eWS!cdf0-UtstXASovZB69JJfkSTGe_tMek-GgrAA_XfiYwTSfywljMsn2AFWvAw0kADMohSNNQfU65Onp7inZSKOQlJnDpg3k_1UxcXkQ$
>     dakoWTvspWy2zk4utlxfl-
>     zwfs5SWs_zJblgNevRRsacb9xisYbdXd2em31YHNG4_m6roKL4iENfjuGOGnf3iwtatE5J4oxMwMEB1NI$>, is there another server available ?
> 
>     best regards
> 
>     Stefan Mangold
> 
> 
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