Metadata-Version: 2.0
Name: bsym
Version: 1.0.1
Summary: A Basic Symmetry Module
Home-page: https://github.com/bjmorgan/bsym
Author: Benjamin J. Morgan
Author-email: b.j.morgan@bath.ac.uk
License: MIT
Download-URL: https://github.com/bjmorgan/bsym/archive/1.0.1.tar.gz
Platform: UNKNOWN
Requires-Dist: codeclimate-test-reporter
Requires-Dist: coverage
Requires-Dist: numpy
Requires-Dist: pymatgen

|PyPI version| |DOI| |status| |Build Status| |Test Coverage|
|Documentation Status|

``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.

| Examples are provided in a Jupyter notebook
  `here <http://nbviewer.jupyter.org/github/bjmorgan/bsym/blob/master/examples/bsym_examples.ipynb>`__.
| API documentation is
  `here <http://bsym.readthedocs.io/en/latest/modules.html>`__.
| Source code is available as a git repository at
  https://github.com/bjmorgan/bsym.

Installation
------------

::

    pip install bsym

Or download the latest release from
`GitHub <httpsL//github.com/bjmorgan/bsym/releases>`__, 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 

Tests
-----

Automated testing of the latest commit happens
`here <https://travis-ci.org/bjmorgan/bsym>`__.

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 <http://jupyter-notebook.readthedocs.io/en/latest/#>`__ in the
repository ``examples`` directory
`examples/bsym\_examples.ipynb <http://nbviewer.jupyter.org/github/bjmorgan/bsym/blob/master/examples/bsym_examples.ipynb>`__.

API documentation is available `here <http://bsym.readthedocs.io>`__.

I want to generate a set of symmetry-inequivalent crystal structures
--------------------------------------------------------------------

| ``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 <example_notebook>`__.
| Also refer to the
  ```bsym.interface.pymatgen.unique_structure_substitutions`` <http://bsym.readthedocs.io/en/latest/api/interface/pymatgen.html#bsym.interface.pymatgen.unique_structure_substitutions>`__
  documentation.

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}
    }

.. |PyPI version| image:: https://badge.fury.io/py/bsym.svg
   :target: https://badge.fury.io/py/bsym
.. |DOI| image:: https://zenodo.org/badge/19279643.svg
   :target: https://zenodo.org/badge/latestdoi/19279643
.. |status| image:: http://joss.theoj.org/papers/6696543fc631bf66feb99a9cde808a39/status.svg
   :target: http://joss.theoj.org/papers/6696543fc631bf66feb99a9cde808a39
.. |Build Status| image:: https://travis-ci.org/bjmorgan/bsym.svg?branch=master
   :target: https://travis-ci.org/bjmorgan/bsym
.. |Test Coverage| image:: https://codeclimate.com/github/bjmorgan/bsym/badges/coverage.svg
   :target: https://codeclimate.com/github/bjmorgan/bsym/coverage
.. |Documentation Status| image:: https://readthedocs.org/projects/bsym/badge/?version=latest
   :target: http://bsym.readthedocs.io/en/latest/?badge=latest


