A Basic Symmetry Module
Project description
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 <http://pymatgen.org>`__ Structure objects, to allow simple generation of disordered symmetry-inequivalent structures from a symmetric parent crystal structure.
Installation
pip install git+https://github.com/bjmorgan/bsym.git
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 pythin setup.py install
Tests
Automated testing of the latest commit happens here.
Manual tests can be run using
python -m unittest discover
The code has been tested with Python versions 3.5 and above.
Documentation
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.
I want to generate a set of symmetry-inequivalent crystal structures
Citing bsym
This code can be cited as:
Morgan, Benjamin J. (2017, July 5). bsym - a Basic Symmetry Module. Zenodo. http://doi.org/10.5281/zenodo.823127
BibTeX
@misc{morgan_benjamin_j_2017_823127, author = {Morgan, Benjamin J.}, title = {bsym - a Basic Symmetry Module}, month = jul, year = 2017, doi = {10.5281/zenodo.823127}, url = {https://doi.org/10.5281/zenodo.823127} }
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