spglib

Python bindings for C library for finding and handling crystal symmetries

Installation

The package is developed on GitHub. You can get the source for the released versions from the repository <https://github.com/spglib/spglib/releases>__.

Note that the Python bindings will link to the system/environment installed Spglib (loaded from :code:LD_LIBRARY_PATH or :code:DYLD_LIBRARY_PATH), and it will default to a bundled version otherwise. To always use the system version of Spglib (e.g. in a lua-module environment) delete the bundled libraries :code:libsymspg.so* in the python Spglib installation directory.

Using package distribution service

The easiest way to install python-spglib is to use the pypi package, for
which numpy is required to be installed before the installation. A
command to install spglib is:

.. code-block:: console

    $ pip install spglib

Conda is another choice:

.. code-block:: console

    $ conda install -c conda-forge spglib

These packages are made by Pawel T. Jochym.

Building from source
~~~~~~~~~~~~~~~~~~~~

To build from source, make sure you have installed the build requirements
in :code:`pyproject.toml`. Then simply run the following in the root directory.

.. code-block:: console

    $ python -m build
    $ pip install .

To include testing or documentation environments, simply include the relevant extras

.. code-block:: console

    $ pip install .[test]

Running tests
~~~~~~~~~~~~~

After installing the project with appropriate extras (:code:`testing`), either from
package manager or from source, simply run :code:`pytest` in the current directory
to test the python bindings

.. code-block:: console

    $ pytest