pyobjcryst documentation

pyobjcryst - Python bindings to the ObjCryst++ Object-Oriented Crystallographic Library

Software version 2.2.1.post11.
Last updated April 09, 2022.

Authors

pyobjcryst was written as part of the DANSE open-source project by Christopher Farrow, Pavol Juhás, and Simon J.L. Billinge. The sources are now maintained as a part of the DiffPy-CMI complex modeling initiative at the Brookhaven National Laboratory.

Further developments including the ability to index and refine powder patterns, solve and display crystal structures, using the global optimisation and least squares algorithms (see the Example notebooks) are provided by Vincent Favre-Nicolin (ESRF).

For a complete list of contributors, see https://github.com/diffpy/pyobjcryst/graphs/contributors and https://github.com/diffpy/libobjcryst/graphs/contributors.

Installation

pyobjcryst and libobjcryst conda packages can be easily installed under Linux and macOS using channel conda-forge or diffpy channels, e.g.:

  • conda install -c diffpy libobjcryst pyobjcryst

  • conda install -c conda-forge libobjcryst pyobjcryst

See the README file included with the distribution for more details.

Usage

pyobjcryst can be used in different ways:

Table of contents

Indices