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version](https://badge.fury.io/py/bsym.svg)](https://badge.fury.io/py/bsym)\n[![DOI](https://zenodo.org/badge/19279643.svg)](https://zenodo.org/badge/latestdoi/19279643)\n[![status](http://joss.theoj.org/papers/6696543fc631bf66feb99a9cde808a39/status.svg)](http://joss.theoj.org/papers/6696543fc631bf66feb99a9cde808a39)\n[![Coverage Status](https://coveralls.io/repos/github/bjmorgan/bsym/badge.svg?branch=main)](https://coveralls.io/github/bjmorgan/bsym?branch=main)\n[![Documentation Status](https://readthedocs.org/projects/bsym/badge/?version=latest)](http://bsym.readthedocs.io/en/latest/?badge=latest)\n\n`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.\n\nUsage examples are provided in the [documentation](http://bsym.readthedocs.io/en/latest).\nAPI documentation is [here][API].\nSource code is available at [https://github.com/bjmorgan/bsym][github].\n\n## Requirements\n\n`bsym` requires Python 3.10 or later.\n\n## Installation\n\n### Standard Installation\n\nInstall from PyPI:\n```bash\npip install bsym\n```\n\n### Installation from Source\n\nDownload the latest release from [GitHub](https://github.com/bjmorgan/bsym/releases), and install:\n```bash\ncd bsym\npip install .\n```\n\nOr clone the latest development version:\n```bash\ngit clone git@github.com:bjmorgan/bsym.git\ncd bsym\npip install .\n```\n\n### Development Installation\n\nTo install with development dependencies (for running tests, type checking, building docs, etc.):\n```bash\ngit clone git@github.com:bjmorgan/bsym.git\ncd bsym\npip install -e \".[dev]\"\n```\n\nThis installs `bsym` in editable mode with additional tools for development.\n\n## Tests\n\nTests use pytest. After installing with development dependencies, run:\n```bash\npytest\n```\n\nFor verbose output:\n```bash\npytest -v\n```\n\nTo run specific test files:\n```bash\npytest tests/unit_tests/test_symmetry_group.py\n```\n\n## Example Usage\n\n### Enumerating Symmetry-Inequivalent Structures\n\n`bsym` can enumerate symmetry-inequivalent structures for disordered materials. Here's an example using a `pymatgen` `Structure` as input:\n```python\nfrom bsym.interface.pymatgen import unique_structure_substitutions\nunique_structures = unique_structure_substitutions(\n    parent_structure, \n    'X',  # Sites to substitute\n    {'O': 8, 'F': 16}  # 8 oxygen, 16 fluorine\n)\nprint(f\"Found {len(unique_structures)} unique structures\")\n```\n\n## Documentation\n\nAn overview of the capabilities of `bsym` along with example code is provided in the [documentation](http://bsym.readthedocs.io/en/latest/).\n\n## Citing `bsym`\n\nThis code can be cited as:\n\nMorgan, Benjamin J. (2017). *bsym - a Basic Symmetry Module*. The Journal of Open Source Software. http://doi.org/10.21105/joss.00370\n\n### BibTeX\n```bibtex\n@article{Morgan_JOSS2017b,\n  doi = {10.21105/joss.00370},\n  url = {https://doi.org/10.21105/joss.00370},\n  year  = {2017},\n  month = {aug},\n  publisher = {The Open Journal},\n  volume = {2},\n  number = {16},\n  author = {Benjamin J. Morgan},\n  title = {bsym: A basic symmetry module},\n  journal = {The Journal of Open Source Software}\n}\n```\n\n[github]: https://github.com/bjmorgan/bsym\n[doi]: https://zenodo.org/badge/latestdoi/19279643\n[API]: http://bsym.readthedocs.io/en/latest/modules.html\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbjmorgan%2Fbsym","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fbjmorgan%2Fbsym","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fbjmorgan%2Fbsym/lists"}