storage and manipulation of crystal structure data
The diffpy.Structure package provides objects for storing atomic coordinates, displacement parameters and other crystal structure data. diffpy.Structure supports import and export of structure data in several structure formats such as CIF, PDB, and xyz. It provides conversion between fractional and absolute Cartesian coordinates, functions for symmetry expansion of atom sites in the asymmetric unit and generation of symmetry constraints for atom positions and displacement parameters. diffpy.Structure includes definitions of all space groups in over 500 symmetry settings.
To learn more about diffpy.Structure library see the user manual at http://diffpy.github.io/diffpy.structure.
The diffpy.Structure requires Python 2.7 and the following software:
setuptools- software distribution tools for PythonNumPy- numerical mathematics and fast array operations for Python
We recommend to use Anaconda Python as it allows to install all software dependencies together with diffpy.Structure. For other Python distributions it is necessary to install the required software separately. As an example on Ubuntu Linux the required software can be installed with
sudo aptitude install python-setuptools python-numpy
diffpy.Structure also uses the PyCifRW library, which is automatically deployed during the installation process.
The preferred method is to use Anaconda Python and install from the "diffpy" channel of Anaconda packages
conda config --add channels diffpy conda install diffpy.structure
diffpy.Structure is also included in the "diffpy-cmi" collection of packages for structure analysis
conda install diffpy-cmi
Another installation option is to use easy_install to download and
install the latest release from
Python Package Index
easy_install diffpy.Structure
If you prefer to install from sources, navigate to the source archive directory and run
python setup.py install
You may need to use sudo with system Python so it is allowed to
copy files to system directories. If sudo is not available, check
the usage info from python setup.py install --help for options to
install to user-writable locations. The installation integrity can be
verified by changing to the HOME directory and running
python -m diffpy.Structure.tests.run
diffpy.Structure is an open-source software developed as a part of the DiffPy-CMI complex modeling initiative at the Brookhaven National Laboratory. The diffpy.Structure sources are hosted at https://github.com/diffpy/diffpy.structure.
Feel free to fork the project and contribute. To install diffpy.Structure in a development mode, where the sources are directly used by Python rather than copied to a system directory, use
python setup.py develop --user
Space group codes in spacegroupmod.py and mmlibspacegroups.py originate from the pymmlib project, http://pymmlib.sourceforge.net.
For more information on diffpy.Structure please visit the project web-page
or email Prof. Simon Billinge at [email protected].