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