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psavery/genXrdPattern
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You need to have access to the Fox libraries to compile this executable. I downloaded Fox from here: https://github.com/vincefn/objcryst I compiled Fox with the following command: $ make Fox-nogui shared=0 -j4 Now, when you run cmake for genXrdPattern, you may need to tell it where the Fox root directory is. You can do so as follows: $ cmake .. -DObjCryst_ROOT=<wherever> It will hopefully find all the libraries and be able to compile. poscar2Pattern.py takes a poscar file and converts it to a cif file with obabel. It then uses the cif file to run genXrdPattern, and it plots the results with matplotlib. genXrdPattern must be in './build/' relative to the python file.
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Uses ObjCryst++ to generate a theoretical XRD pattern
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