A simple GUI to create MagStructure objects for use in the diffpy.mpdf package (https://github.com/FrandsenGroup/diffpy.mpdf) for magnetic pair distribution function analysis. Developed by Caleb Dame (@calebdame) under the supervision of Ben Frandsen (@benfrandsen) at Brigham Young University.
conda create --name magbuilder python=3
conda activate magbuilder
conda install matplotlib
conda install -c diffpy diffpy-cmi
python setup.py install
The full diffpy.mpdf package is now installed and you can run the MagBuilder program according to the instructions given below. (Note, however, that the older version of Matploblib used here causes problems for one of the visualization features in diffpy.mpdf, so it may be best to use two different environments, one for MagBuilder and the other for the main diffpy.mpdf package.)
Using a python script or jupyter notebook, the MagStructure object can be opened up for further use as shown below:
with open('/path/to/mag_output.pkl', 'rb') as f: mag = pickle.load(f) f.close()
The example.ipynb notebook included in this repository provides an example of this functionality.