Library
=======

A materials library for setting the initial guesses for the open-circuit potential fit.
Each material in the library contains the MSMR parameters defining the electrode
open-circuit potential and a citation to a research paper containing the parameters.

.. toctree::
  library

====================
Adding new materials
====================

New materials can be added to `ionworkspipeline` by creating a python package and
registering a `entry point`_ to ``iwp_materials``. At a minimum, the
package (``cell_materials``) should consist of the following::

    cell_materials
    ├── pyproject.toml        # and/or setup.cfg, setup.py
    └── src
        └── cell_materials
            └── cell_alpha.py

.. _entry point: https://setuptools.pypa.io/en/latest/userguide/entry_point.html

The actual parameter set is defined within ``cell_alpha.py``, as shown below:

.. code-block:: python
    :linenos:

    CELL_ALPHA = {
        "name": "Cell alpha",
        "description": "My new material",
        "parameter values": {
            "a": 1,
            "b": 2,
            "c": 3,
        },
    }


Then register ``CELL_ALPHA`` to ``iwp_materials`` in ``pyproject.toml``:

.. code-block:: toml

    [project.entry-points.iwp_materials]
    cell_alpha = "cell_materials.cell_alpha:CELL_ALPHA"

If you are using ``setup.py`` or ``setup.cfg`` to setup your package, please
see SetupTools' documentation for registering `entry points`_.

.. _entry points: https://setuptools.pypa.io/en/latest/userguide/entry_point.html#entry-points-for-plugins