This Message Is From an External Sender
This message came from outside your organization.
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 > This Message Is From an External Sender > This message came from outside your organization. > ZjQcmQRYFpfptBannerEnd > > 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) <[email protected]> > *Date: *Sunday, September 29, 2024 at 6:21 AM > *To: *Matthew Newville <[email protected]> > *Cc: *XAFS Analysis using Ifeffit <[email protected]> > *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 > <[email protected] <mailto:[email protected]>>: > > 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 > <[email protected] > <mailto:[email protected]>> > *Date:*Friday, September 27, 2024 at 11:06 AM > *To:*XAFS Analysis using Ifeffit <[email protected] > <mailto:[email protected]>> > *Cc:*Mangold, Stefan (IPS) <[email protected] > <mailto:[email protected]>> > *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$>, is there another server available ? > > best regards > > Stefan Mangold > > > ifeffit mailing list: https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/__;!!G_uCfscf7eWS!cdf0-UtstXASovZB69JJfkSTGe_tMek-GgrAA_XfiYwTSfywljMsn2AFWvAw0kADMohSNNQfU65Onp7inZSKOQlJnDpg3k-cwmoTNg$ > to unsubscribe, send mail to [email protected]
ifeffit mailing list: https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/ to unsubscribe, send mail to [email protected]
