pyobjcryst documentation

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

Software version 2.2.2.post2.

Last updated September 11, 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:

• as a backend library to manage crystal structures description in an application like DiffPy-CMI

• in python scripts or notebooks, allowing to:

  • display crystal structures,

  • index and refine powder diffraction patterns

  • solve crystal structures from diffraction data using global optimisation algorithms

  • etc..

  The functionality is similar to what is available in Fox. See the Example notebooks:

  • 3D Crystal structure display

  • Solving the cimetidine structure from its powder pattern

  • Solving the PbSO4 structure from its X and N powder patterns

  • Meta-structure solution using multi-processing

  • Quantitative phase analysis (QPA)

Table of contents

• License
• Release notes
• pyobjcryst API
• Example notebooks

Indices

• Index

• Search Page