janus-core 0.1.0b2

Tools for machine learnt interatomic potentials

janus-core

Tools for machine learnt interatomic potentials

Development

1. Install poetry
2. (Optional) Create a virtual environment
3. Install janus-core with dependencies:

git clone https://github.com/stfc/janus-core
cd janus-core
pip install --upgrade pip
poetry install --with pre-commit,dev,docs  # install extra dependencies
pre-commit install  # install pre-commit hooks
pytest -v  # discover and run all tests

Manually updating ASE via https://gitlab.com/ase/ase is strongly recommended, as tags are no longer regularly published. For example:

pip install git+https://gitlab.com/ase/ase.git@b31569210d739bd12c8ad2b6ec0290108e049eea

To prevent poetry downgrading ASE when installing in future, add the commit to pyproject.toml:

poetry add git+https://gitlab.com:ase/ase.git#b31569210d739bd12c8ad2b6ec0290108e049eea

License

BSD 3-Clause License

Funding

Contributors to this project were funded by