Tools for the analysis of X-ray diffraction simulation output.
Project description
Line Profile Analysis - Output
This repository is related to the analysis of crystals containing dislocations by X-ray diffraction. It is part of a project conducted during a research internship at the laboratory of material and structural sciences of the École Nationale Supérieure des Mines de Saint-Étienne. Three python packages have been developed to conduct line profile analyses based on simulation results:
lpa.input
(line profile analysis input generator)lpa.xrd
(line profile analysis x-ray diffraction simulation program)lpa.output
(line profile analysis output analyzer)
Features
The package lpa.output
can be used to:
- average the simulation output files
- export figures presenting the Fourier amplitudes for each harmonic
- fit different model for the calculation of the dislocation density
- export files and graphics containing information on fits
Installation
The package is indexed on PyPI and installable directly via pip:
pip install -U lpa-output
Abbreviations
Some abbreviations are used in the figures:
- G: Groma
- K: Kamminga
- W: Wilkens
User guide
The directory tests/
contains several examples of package module usage. The docstrings are carefully written and it is recommended to refer to the documentation with the help()
command.
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