Installation

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

Install via PyPI

pip install assyst

or conda-forge

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. 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

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.