Installation

pip install goldilocks-ml

That installs everything, including PyTorch, pymatgen, mace and the rest of the scientific stack the real models need. It's enough to use a published model, is_magnetic included, and to train with the built-in reference trainers or the real ones.

Check it worked

goldilocks-ml --version
goldilocks-ml --help

You should see the two things this tool does: train and publish.

Working on Goldilocks ML itself

Clone the repository and let uv build the locked environment:

git clone https://github.com/stfc/goldilocks-ml.git
cd goldilocks-ml
uv sync --group dev
uv run pytest

Commands in these docs are written as uv run goldilocks-ml … because they run from a clone. With the package installed, drop the uv run.

Continue with Use a model or Train a model.