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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
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