bsym is a basic Python symmetry module. It consists of core classes that describe configuration vector spaces, their symmetry operations, and specific configurations of objects within these spaces. The module also contains an interface for working with pymatgen Structure objects, to allow simple generation of disordered symmetry-inequivalent structures from a symmetric parent crystal structure.
Examples are provided in a Jupyter notebook here.
API documentation is here.
Source code is available as a git repository at https://github.com/bjmorgan/bsym.
pip install bsym
Or download the latest release from GitHub, and install
cd bsym
python setup.py install
Or clone the latest development version
git clone git@github.com:bjmorgan/bsym.git
and install the same way.
cd bsym
python setup.py install
Manual tests can be run using
python -m unittest discover
The code has been tested with Python versions 3.5 and above.
An overview of the capabilities of bsym along with example code is contained in a Jupyter notebook in the repository examples directory examples/bsym_examples.ipynb.
API documentation is available here.
bsym can enumerate symmetry-inequivalent crystal structures generated by partial substitutions, starting from a parent structure described by a pymatgen Structure object.
Example code is in the example notebook.
Also refer to the bsym.interface.pymatgen.unique_structure_substitutions documentation.
This code can be cited as:
Morgan, Benjamin J. (2017). bsym - a Basic Symmetry Module. The Journal of Open Source Software. http://doi.org/10.21105/joss.00370
@article{Morgan_JOSS2017b,
doi = {10.21105/joss.00370},
url = {https://doi.org/10.21105/joss.00370},
year = {2017},
month = {aug},
publisher = {The Open Journal},
volume = {2},
number = {16},
author = {Benjamin J. Morgan},
title = {bsym: A basic symmetry module},
journal = {The Journal of Open Source Software}
}