Spglib
======

Spglib is a library for finding and handling crystal symmetries
written in C. There are the :ref:`python <python_spglib>`,
:ref:`fortran, and ruby <interfaces>` interfaces.
Version history is found at `ChangeLog
<https://github.com/atztogo/spglib/blob/master/ChangeLog>`_.

The detailed algorithm of spglib is describted the following text:

* ":math:`\texttt{Spglib}`: a software library for crystal symmetry search",
  Atsushi Togo and Isao Tanaka,
  https://arxiv.org/abs/1808.01590 (written at version 1.10.4)

..
   News
   -----

   * SpglibDataset is slightly modified at version 1.9.4. This may hit
     some users.

   * Python module pyspglib is renamed to spglib in version 1.9.0.

     In versions 1.8.x or before, the python wrapper (pyspglib) was
     considered as a special extention of spglib and separately maintained,
     but in version 1.9.x and later, it starts to be a part of spglib as a
     usual extension, and this python wrapper will be maintained to work
     following every update of c-spglib. The package name is changed from
     pyspglib to spglib. Following this change, the way to import python
     spglib module is changed and it is written in :ref:`python_spglib`.

Features
----------

* Find symmetry operations
* Identify space-group type
* Wyckoff position assignment
* Refine crystal structure
* Find a primitive cell
* Search irreducible k-points

Documentation
--------------

.. toctree::
   :maxdepth: 1

   install
   api
   dataset
   variable
   Python interface <python-spglib>
   interface
   definition

..
   References
   ----------

   General materials

   * International tables for crystallography volumes A, B, C
   * Online dictionary of crystallography:
     http://reference.iucr.org/dictionary/
   * Symmetry relationships between crystal structures by Ulrich Muller,
     Oxford university press (2013)

   Specific algorithms

   * Space-group type determination: R. W. Grosse-Kunstleve, Acta Cryst.,
     A55, 383-395 (1999)
   * Crystal refinement: R. W. Grosse-Kunstleve and P. D. Adams, Acta
     Cryst., A58, 60-65 (2002)

Mailing list
-------------

For questions, bug reports, and comments, please visit following
mailing list:

https://lists.sourceforge.net/lists/listinfo/spglib-users

For more information
---------------------

* Repository: https://github.com/atztogo/spglib
* License: New BSD after version 1.0.beta-1
* Contact: atz.togo@gmail.com
* Authour: Atsushi Togo

Acknowledgments
----------------

Spglib project acknowledges Paweł T. Jochym for deployment and
packaging, Yusuke Seto for the Crystallographic database, and Dimitar
Pashov for the fortran interface.
