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Bindings of ObjCryst++ into python

Project description

Python bindings to ObjCryst++ Object-Oriented Crystallographic Library

The documentation for this release of pyobjcryst can be found on-line at


pyobjcryst requires Python 2.6 or 2.7, C++ compiler and the following software:

  • libobjcryst - Object-Oriented Crystallographic Library for C++,

  • setuptools - tools for installing Python packages

  • python-dev - header files for interfacing Python with C

  • libboost-dev - Boost C++ libraries development files

With the exception of libobjcryst, the required software is commonly available in system package manager, for example, on Ubuntu Linux the required software can be installed as:

sudo apt-get install \
   python-setuptools python-dev libboost-dev build-essential

For Mac OS X machine with the MacPorts package manager the installation is:

sudo port install \
   python27 py27-setuptools scons boost

When installing with MacPorts, make sure that MacPorts bin directory is the first in the system PATH and python27 is selected as the default Python version in MacPorts:

sudo port select --set python python27


The easiest option is to use the latest DiffPy-CMI release bundle from, which comes with pyobjcryst and all other dependencies included.

If you prefer to install from sources, you must first install the libobjcryst library as per the instructions at Make sure other required software is in place as well and then run:

sudo python install

This installs pyobjcryst for all users to the default system location. If administrator (root) access is not available, see the usage info from python install --help for options for installing to a user-writable location. The installation integrity can be verified by changing to the HOME directory and running:

python -m

An alternative way of installing pyobjcryst is to use the SCons tool, which can speed up the process by compiling C++ files in parallel (-j4):

sudo scons -j4 install

See scons -h for description of build targets and options for choosing the installation directory.


pyobjcryst is an open-source software developed as a part of the DiffPy-CMI complex modeling initiative at the Brookhaven National Laboratory. The pyobjcryst sources are hosted at

Feel free to fork the project and contribute. To install pyobjcryst in a development mode, where its sources are directly used by Python rather than copied to a system directory, use:

python develop --user

When developing it is preferable to compile the C++ files with SCons using the build=develop option, which compiles the extension module with debug information and C-assertions checks:

scons -j4 build=debug develop

The build script checks for a presence of file, which can be used to permanently set the build variable. The SCons construction environment can be further customized in a sconscript.local script. The package integrity can be verified by executing unit tests with scons -j4 test.


For more information on pyobjcryst please visit the project web-page

or email Prof. Simon Billinge at

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