xrayutilities
=============
[](https://travis-ci.com/dkriegner/xrayutilities)
[](https://ci.appveyor.com/project/dkriegner/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) 2009-2020 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](https://sourceforge.net/projects/xrayutilities/lists/xrayutilities-users)
Contents
--------
* *examples*: directory with example scripts and configurations
* *xrayutilities*: directory with the sources for the Python package
* *tests*: directory with the unittest scripts
* *setup.py*: distutils install script used for the package installation
* *xrayutilities.pdf*: pdf-file with documentation of the package
Installation (pip)
==================
Using the python package manager pip you can install xrayutilities by executing
pip install xrayutilities
or for a user installation (without admin access) use
pip install --user xrayutilities
If installation using above's command fails due to missing OpenMP libraries, use
pip install --global-option="--without-openmp" xrayutilities
Installation (source)
=====================
Installing xrayutilities from source is an easy process done by executing
python setup.py install
or
python setup.py install --prefix=<install_path>
in the source folder of xrayutilities on the command line/terminal. The first
command installs in the systems default directories, whereas in the second
command you can manually specify the installation path.
By default the setup.py script tries to use OpenMP. If you do not want to use
OpenMP or do not have it available use the *--without-openmp* option for the
installation:
python setup.py --without-openmp install --prefix=<install_path>
Requirements
------------
The following requirements are needed for installing and using *xrayutilities*:
- Python (>= 3.3, for Python 2.7 support use version up to 1.5.x)
- h5py
- scipy (version >= 0.13.0)
- numpy (version >= 1.9)
- setuptools (to provide the pkg_resources module)
- lmfit (optional)
- matplotlib (optional)
When building from source you also might need:
- C-compiler (preferential with OpenMP support)
- python dev headers
- unittest2 (optional - only if you want to run the tests)
- matplotlib (optional - only if running the tests/example scripts)
- sphinx (optional - only when you want to build the documentation)
- numpydoc (optional - only when you want to build the documentation)
- rst2pdf (optional - only when you want to build the 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).
Python-2.7 and Python-3.X compatibility
=======================================
The current development is for Python-3.X only. xrayutilities up to version
1.5.x can be used with Python-2.7 as well.
The Python package configuration
================================
The following steps should only be necessary for user local installation to
ensure the Python module is found by the Python interpreter:
In this case the module is installed under
*<prefix>/lib[64]/python?.?/site-packages* on Unix systems and
*<prefix>/Lib/site-packages* on Windows systems.
If you have installed the Python package in a directory unknown to your local
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 already installed xrayutilities 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
(http://sf.net/projects/xrayutilities) if any code changed during the update you
need to reinstall the Python package. To determine the path in which
xrayutilities where installed previously use
python -c "import xrayutilities as xu; print xu.__file__"
/usr/local/lib64/python2.7/site-packages/xrayutilities/__init__.pyc
if the output is e.g.: */usr/local/lib64/python2.7/site-packages/xrayutilities/__init__.py*
you previously installed xrayutilities in */usr/local*, which should be used
again as install path. Use ::
python setup.py install --prefix=<path to install directory>
to install the updated package.
Documentation
=============
Documentation for xrayutilities is found in the *xrayutilities.pdf* file or on the
webpage http://xrayutilities.sourceforge.io
The API-documentation can also be browsed by
pydoc -p PORT
in any web-browser, after the installation is finished.