Graphical User Interface for FDMNES
A graphical user interface for FDMNES has been written by Daniel G. Porter (Diamond Light Source Ltd). It is more specially devoted to resonant x-ray diffraction.
It can be downloaded at:
https://github.com/DanPorter/Dans_Diffraction
There is lots of documentation on the website above, however here are the main points.
1) Install Python
2) Install Dans_Diffraction using the pip command (should work on any operating system):
$ python -m pip install Dans_Diffraction
(this will automatically install any missing packages such as numpy, matplotlib)
3) To run the software there are two interfaces – an Object Oriented scripting language based around a “Crystal” object and a graphical user interface based on the cross-platform tkinter library.
To use the GUI, run:
$ python -m Dans_Diffraction gui
To use an interactive command console, run:
$ python -i -m Dans_Diffraction
>> xtl = dif.Crystal(‘some_file.cif’)
>> print(xtl)
>> help(xtl)
4) You can then automatically generate the FDMNES indata files from the crystal structure, including the magnetic ones, such as those from .mcif files. Then you run FDMNES and can analyse and plot the resulting spectra. Note that all options are not available yet.
