Hi Folks, As some of you have noticed, the WebAtoms application stopped working on millenia.cars.aps.anl.gov a month or so ago. We now have a start of an alternative at https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/larixite__;!!G_uCfscf7eWS!ZXQ2kUFpdV0HV2BeHhKF9ERcYZ6TtE1u0wvLQgHbH8NUFo5t9BrEkqK9_DUHiFFSEYT2zVxAj_OwPbKKkG8wmKam3B8j8iu9L5aw_Xk$
This uses PyMatGen to convert CIF files into Feff.inp files. This includes a simple searchable interface to data collected from the American Mineralogist Crystal Structure Database (https://urldefense.us/v3/__https://rruff.geo.arizona.edu/AMS/amcsd.php__;!!G_uCfscf7eWS!ZXQ2kUFpdV0HV2BeHhKF9ERcYZ6TtE1u0wvLQgHbH8NUFo5t9BrEkqK9_DUHiFFSEYT2zVxAj_OwPbKKkG8wmKam3B8j8iu9-ABau5k$ ) of published mineral structures that has been included in xraylarch for some time. You can upload a CIF file – and most should work. We expect to be able to add inputs for FDMNES soon, and we’re looking into formats for other calculations (say, Ocean) as well. On a practical note, we thought it would be best to pull this code out of the main Larch repository and start a fresh project just for “working with crystallographic information and atomic clusters to generate inputs for XAS calculations”. This code is now under https://urldefense.us/v3/__https://github.com/xraypy/larixite__;!!G_uCfscf7eWS!ZXQ2kUFpdV0HV2BeHhKF9ERcYZ6TtE1u0wvLQgHbH8NUFo5t9BrEkqK9_DUHiFFSEYT2zVxAj_OwPbKKkG8wmKam3B8j8iu9VhyDroc$ (and does not rely on the larger xraylarch package). At some point soon we plan to remove this code from xraylarch itself and use this project for that functionality. This is all sort of new, so suggestions on any part of this and bug reports are most welcome. --Matt
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