xrayutilities

xrayutilities is a collection of scripts used to analyze and simulate x-ray diffraction data. It consists of a Python package and several routines coded in C. For analysis the package is especially useful for the reciprocal space conversion of diffraction data taken with linear and area detectors. For simulations code for X-ray reflectivity, kinematical and dynamical diffraction simulation of crystal truncation rods as well as fundamental parameters powder diffraction is included.

Copyright (C) 2009-2026 Dominik Kriegner dominik.kriegner@gmail.com

Copyright (C) 2009-2013 Eugen Wintersberger eugen.wintersberger@desy.de

Mailing list and issue tracker

To get in touch with us or report an issue please use the mailing list (https://sourceforge.net/p/xrayutilities/mailman/xrayutilities-users/) or the Github issue tracker (https://github.com/dkriegner/xrayutilities/issues). When you want to follow announcements of major changes or new releases its recommended to sign up for the mailing list

Contents

• doc: documentation source files
• examples: directory with example scripts and configurations
• lib/xrayutilities: directory with the sources for the Python package
• src: directory with the C extension for improved performance
• tests: directory with the unittest scripts
• pyproject.toml, meson*: packaging configuration and build files

Installation

xrayutilities can be installed in several ways depending on your operating system and preference.

Installation (pip)

Using the python package manager pip you can install xrayutilities by executing

pip install xrayutilities

Note that on recent Linux distributions pip install outside of a virtual environment might fail with an externally-managed-environment error. In this case, it is recommended to use a virtual environment or one of the other installation methods below.

Installation (Conda)

xrayutilities is available via the conda-forge channel:

conda install -c conda-forge xrayutilities

Installation (Linux system packages)

On Debian-based distributions (Debian, Ubuntu, Mint, ...) xrayutilities is available as a system package:

sudo apt install python3-xrayutilities

Installation (source)

Installing xrayutilities from source is an easy process done by executing

pip install .

By default the installation procedure enables OpenMP support (recommended). It fails if no OpenMP support is available. It can be disabled by using the the following custom meson option for the installation:

pip install . --config-settings=setup-args="-Duse_openmp=disabled"

To allow to proceed with the installation without OpenMP but use it if available use:

pip install . --config-settings=setup-args="-Duse_openmp=auto"

Requirements

The following requirements are needed for installing and using xrayutilities:

• Python (>= 3.10)
• h5py
• scipy (version >= 0.18.0)
• numpy (version >= 2.1.0)
• lmfit (>= 1.0.1)
• odrpack
• matplotlib (optional, version >= 3.1.0)
• mayavi (optional, only used optionally in Crystal.show_unitcell)

When building from source you also might need:

• C-compiler (with OpenMP support)
• Python dev headers
• meson-python
• pytest (optional - only if you want to run the test environment)
• sphinx (optional - only when you want to build the documentation)
• numpydoc (optional - only when you want to build the documentation)
• latex (optional - only when you want to build the PDF documentation)
• sphinx_rtd_theme (optional - only when you want to build the documentation)
• sphinx-pyproject (optional - only when you want to build the documentation)
• svglib (optional - only when you want to build the pdf documentation)

refer to your operating system documentation to find out how to install those packages. On Microsoft Windows refer to the Documentation for the easiest way of the installation (Anaconda, Python(x,y), or WinPython).

Supported Python versions

The table below summarizes the Python versions supported by recent xrayutilities release intervals. For exact packaging details of older releases, refer to the corresponding release tag.

The Python package configuration

The following steps should only be necessary when using non-default installation locations to ensure the Python module is found by the Python interpreter. In this case the module is installed under /lib[64]/python?.?/site-packages on Unix systems and /Lib/site-packages on Windows systems.

If you have installed the Python package in a directory unknown to your Python distribution, you have to tell Python where to look for the Package. There are several ways how to do this:

• add the directory where the package is installed to your PYTHONPATH environment variable.

• add the path to sys.path in the .pythonrc file placed in your home directory

  import sys
  sys.path.append("path to the xrayutilities package")
  

• simply apply the previous method in every script where you want to use the xrayutilities package before importing the package

  import sys
  sys.path.append("path to the xrayutilities package")
  import xrayutilities
  

Obtaining the source code

The sources are hosted on sourceforge in git repository. Use

git clone https://github.com/dkriegner/xrayutilities.git

to clone the git repository. If you would like to have commit rights contact one of the administrators.

Update

If you installed xrayutilities via pip, you can update it by:

pip install -U xrayutilities

If you installed via conda:

conda update xrayutilities

If you installed via apt:

sudo apt update
sudo apt install python3-xrayutilities

If you installed from source, you can update it by navigating into its source folder and obtain the new sources by ::

git pull

or download the new tarball from sourceforge (https://sf.net/projects/xrayutilities) if any code changed during the update you need to reinstall the Python package. Thats easiest achieved by

pip install .

In case you are not certain about the installation location it can be determined by

python -c "import xrayutilities as xu; print(xu.__file__)"
  /usr/local/lib64/python3.10/site-packages/xrayutilities/__init__.py

if the output is e.g.: /usr/local/lib64/python3.10/site-packages/xrayutilities/init.py you previously installed xrayutilities in /usr/local, which should be used again as install path. Use ::

pip install --prefix=<path to install directory> .

to install the updated package.

Documentation

Documentation for xrayutilities is found on the webpage https://xrayutilities.sourceforge.io

The API-documentation can also be browsed by

pydoc -p PORT

in any web-browser, after the installation is finished.