Installation
============

`assyst` requires at least python 3.11 and has been tested on CPython.

Install via PyPI

.. code-block:: bash

   pip install assyst

or conda-forge

.. code-block:: bash

   conda install -c conda-forge assyst


Optional Dependencies
---------------------

ASSYST requires some ASE calculators to perform structure relaxations, but is agnostic to which specifically.
The example notebooks use either builtin ASE calculators or the
`Graph Atomic Cluster Expansion <https://gracemaker.readthedocs.io/en/latest/>`_.
These are only required to simulate acquiring reference data.
If you will use DFT or other simulation engines as training data, you won't need them.

When using pip, you can install the necessary packages with the ``grace`` optional dependency

.. code-block:: bash

   pip install assyst[grace]

When installing via conda follow the instructions on the GRACE home page or try the ``grace-tensorpotential`` package
from conda-forge.

The example notebooks also fit simple Atomic Cluster Expansion models, though not technically part of the ASSYST
workflow.
You will need to install the ``python-ace`` conda-forge package or follow the 
`instructions <https://pacemaker.readthedocs.io/en/latest/pacemaker/install/>`_.