Tools for machine learnt interatomic potentials
Project description
janus-core
Tools for machine learnt interatomic potentials
Development
- Install poetry
- (Optional) Create a virtual environment
- 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
Funding
Contributors to this project were funded by
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