diffpy.mpdf

The diffpy.mpdf package provides a convenient method for computing the magnetic PDF (mPDF) from magnetic structures and performing fits to neutron total scattering data. The mPDF is calculated by an MPDFcalculator object, which extracts the spin positions and spin vectors from a MagStructure object that the MPDFcalculator takes as input. The MagStructure object in turn can contain multiple MagSpecies objects, which generate magnetic configurations based on a diffpy.structure object and a set of propagation vectors and basis vectors provided by the user. Alternatively, the user can manually define a magnetic unit cell that will be used to generate the magnetic structure, or the magnetic structure can be defined simply as lists of spin positions and spin vectors provided by the user.

Example usage of diffpy.mpdf

Reference

If you use diffpy.mpdf in scientific research, please acknowledge it by citing:

Frandsen et al., “diffpy.mpdf: open-source software for magnetic pair distribution function analysis”, J. Appl. Cryst. (2022) 55, 1377-1382. https://doi.org/10.1107/S1600576722007257

Installation

For the most up-to-date installation instructions, please refer to the diffpy.mpdf README on GitHub.

Tutorials

For tutorials on how to use diffpy.mpdf, please visit: https://github.com/FrandsenGroup/mPDF-tutorial.

Documentation

Full documentation for diffpy.mpdf is available at: https://frandsengroup.github.io/diffpy.mpdf/index.html