Installation

Requirements

Python ≥ 3.9
pip ≥ 21.3 (pyproject.toml support)
Required dependencies: numpy, scipy, pymatgen
Optional: matplotlib for magnon band plots

Install from source

git clone https://gitlab.com/xrocquef/MAG4.git
cd MAG4
pip install -e ".[dev,docs,plot]"

The scripts/setup_env.sh pre-script automates creating a .venv virtual environment and installing everything:

bash scripts/setup_env.sh
source .venv/bin/activate

Verification

python -c "import mag4; print(mag4.__version__)"
pytest
mag4-magnetic --help
mag4-extract  --help
mag4-magnon   --help
mag4-angles   --help
mag4-moments  --help