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Disordered materials modelling and single crystal diffuse scattering calculator
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README.md

Javelin

Javelin is inspired by DISCUS. It is written in python using modern tools, Matplotlib and VTK for plotting, pandas for storing the atomic structure and xarray for storing scattering simulations. It is designed to play well with other atomic structure analysis programs such as ASE and diffpy.

The scope of javelin is limited to X-ray and neutron single crystal nuclear and magnetic diffuse scattering.

Diffuse scattering

While Bragg peaks gives you information on the long-range average diffuse scattering contains a wealth of information from the short-range local structure. Disorder in a material can come in many forms including chemical short-range occupational disorder, displacement disorder, stacking faults and domain structures.

Installing

python setup.py install

Using conda for package management

conda env create
source activate javelin
python setup.py install

Running tests

Unit tests

python setup.py test

Doctests

py.test --doctest-modules javelin

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