Magnetic-Neutron-Diffraction (MaND-y)

A python (3.7+) package in development for the simulation of magnetic neutron diffraction from crystals generated with CIF files.

Installation

Unless you wish to build the package yourself, pip is the easiest method of installation.

• Navigate to the releases tab on the right-hand side of the page.
• Find the most recent release.
• Under 'Assets' click the tar.gz file (i.e. mandy-X.X.tar.gz) to begin downloading.
• Navigate to where the file is downloaded and run pip install:

pip install mandy-X.X.tar.gz

• You should now be setup to use mandy!

Requirements should be found by pip but if not they are listed below

Requirements

• pandas
• numpy
• matplotlib
• crystals
• gemmi
• requests

Examples

• Download the Examples directory.
• Contained within are two example projects, looking at Spin Density Waves (SDW) one for Chromium (Cr) and one of Niobium Iron 2 (NbFe₂), and one for more generic modulations (Helical/Cycloidal magnetism).
• Each has .py project files for setting up the structural and magnetic information plus the requirements for the calculations such as:
  • site-names file (Allows association of any magnetic site to any lattice site)
  • CIF files for the description of the unit cells
• The Cr example is more simple than the NbFe₂ example, so the recommended starting point is Examples/Cr/Cr_SDW.py.