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

We are unable to support for automatic installation of all combinations of MLIPs, or MLIPs on all platforms. Please refer to the installation documentation for more details.

To install all MLIPs currently compatible with MACE, run:

python3 -m pip install janus-core[all]

Currently supported extras are:

• alignn: ALIGNN

• chgnet: CHGNet

• mace: MACE

• m3gnet: M3GNet

• sevenn: SevenNet

• nequip: NequIP

• dpa3: DPA3

• orb: Orb

• mattersim: MatterSim

• grace: GRACE

• fairchem: eqV2 DeNS/eSEN

Note

orb and mattersim are not currently compatible with Windows natively, but can be installed and run via Windows Subsystem for Linux.

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