Getting Started

Requirements

The main language is Python 3 and has been tested using Python 3.11+. Core dependencies include NumPy, SciPy, pandas, pymatgen, ASE, and spglib. A full list is in pyproject.toml.

Installation

The latest stable release of SMACT can be installed via pip, which will automatically setup other Python packages as required:

pip install smact

Alternatively, the latest version from the default branch of the Git repo can be installed using:

pip install git+https://github.com/WMD-group/SMACT.git

For developer installation, clone the repository and use uv:

git clone https://github.com/wmd-group/smact.git
cd smact
uv sync --all-extras
uv run pre-commit install

See CONTRIBUTING.md for full development workflow details.