numlpa 1.0.0b1

Numerical Line Profile Analysis package.

NumLPA

What does it mean?

The name "NumLPA" comes from the contraction of "Numerical Line Profile Analysis".

What is the use of it?

NumLPA is a Python package developed for research in materials science.

Is it hard to use?

Just type one of the available commands in a terminal and look at the generated files.

Background

The physical properties of a solid material are strongly impacted by the nature and quantity of structural defects it contains. It is therefore important to have reliable tools to characterize deviations from a perfect crystal. Line Profile Analysis (LPA) is one of the methods used for the study of microstructures from the analysis of X-ray diffraction patterns.

Features

NumLPA Has been developed to meet the need to analyze the accuracy of LPA models. The main features of the package are presented bellow:

• draw: Generate samples of dislocations by random drawing from different probability distribution models.
• analyze:
• diffract: Simulate X-ray diffraction on crystals containing the previously generated dislocations and compute the Fourier transform of the diffracted intensity.
• merge: Average the Fourier transform coefficients from multiples samples drawn from a same distribution.
• fit: Fit theoretical models on the simulated diffraction profiles to obtain their predictions and compare them to the real parameters of the distribution.
• export: Export figures illustrating the previously generated data according to different representations.

Installation

Virtual environment

It is generally advisable to install Python packages in virtual environments. This is not necessary, but it will allow you to isolate the package and its dependencies from the rest of your computer.

PyPi

Stemplate is available on the Python Package Index. The easiest way to install it is to run the following command:

pip install numlpa

Development mode

If you want to work on the package source files, you can install the package in development mode. To do this on a POSIX system, clone, or download the project from its GitLab repository and execute the following command in it:

source setup.sh

This will automatically install a virtual environment containing all the necessary dependencies for the development and operation of the package. For more information, see the shell script setup.sh.

Usage

Units

Generate a sample of dislocations

Compute the Fourier transform

Adjust the model

Illustrate

Evaluate energy

Credits

• Dunstan Becht
• Asdin Aoufi
• András Borbély

License

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see https://www.gnu.org/licenses/.