Getting started

Dependencies

All required and optional dependencies can be found in pyproject.toml.

Installation

The latest stable release of janus-core, including its dependencies, can be installed from PyPI by running:

python3 -m pip install janus-core

To get all the latest changes, janus-core can also be installed from GitHub:

python3 -m pip install git+https://github.com/stfc/janus-core.git

By default, no machine learnt interatomic potentials (MLIPs) will be installed. These can be installed manually, or as extras with janus-core.

For example, to install MACE, CHGNet, and SevenNet, run:

python3 -m pip install janus-core[chgnet,sevennet]

Warning

matgl and alignn depend on dgl, which no longer publishes to PyPI. If janus-core is installed with either of these extras, PyTorch will automatically be set to 2.2.0 to ensure compatibility. However, this is incompatible with chgnet, and may limit the available features in others, including mace. To use matgl and/or alignn with more recent PyTorch release, please refer to the installation documentation.

To install all MLIPs that do not depend on dgl:

python3 -m pip install janus-core[all]

Currently supported extras are:

extras are also listed in pyproject.toml under [project.optional-dependencies].