lpa-output 0.8.2

Tools for the analysis of X-ray diffraction simulation output.

Project

This repository is related to the analysis of crystals containing dislocations by X-ray diffraction. It is part of a larger project conducted during a research internship at the laboratory of material and structural sciences of the École Nationale Supérieure des Mines de Saint-Étienne.

Features

The tools developed 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

Abbreviations

Some abbreviations are used in the figures:

• G: Groma
• K: Kamminga
• W: Wilkens

User guide

Installation

The project is indexed on PyPI and installable directly via pip.

pip install lpa-output

Analysis

To export in the directory output-fits the fit information on the simulation output 500_circle_1e3nm_rrdde_1e15m-2_screw located in the directory output-data:

from lpa.output import analyze
s = '500_circle_1e3nm_rrdde_1e15m-2_screw'
analyze.export(s, i='output-data', o='output-fits')