xrdfit documentation

xrdfit is a Python package for fitting the diffraction peaks in synchrotron X-ray diffraction (SXRD) and XRD spectra. It is intended as an easy to use tool for the quick analysis of individual and overlapping lattice plane peaks, to quantify the peak positions and profiles. xrdfit uses the Python package lmfit for the underlying fitting. Features are included for selecting different ‘cakes’ of data and automating fitting over many spectra, to enable tracking of peaks as they shift throughout the experiment. xrdfit is designed to be used by experimental researchers who need to process SXRD spectra but do not have a detailed knowledge of programming or fitting.

Installation

xrdfit is compatible with Python 3.6+.

Use pip to install the latest stable version of xrdfit:

pip install xrdfit

The current development version is available on github. To install use:

git clone --branch develop https://github.com/LightForm-group/xrdfit
cd xrdfit
python -m pip install .

Getting started

This documentation is primarily an API reference, auto-generated from the docstrings in the source code.

The primary source of documentation for new users is a series of tutorial Jupyter Notebooks which are included with the source code.

The source and notebooks are available on the project’s GitHub page: https://github.com/LightForm-group/xrdfit

Acknowledgements

This project was developed at the University of Manchester with funding from the UK’s Engineering and Physical Sciences Research Council (EPSRC) LightForm grant: (EP/R001715/1).