Getting started

Dependencies

janus-core dependencies currently include:

• Python >= 3.9

• ASE >= 3.23

• mace-torch = 0.3.8

• chgnet = 0.3.8 (optional)

• matgl = 1.1.3 (optional)

• sevenn = 0.10.0 (optional)

• alignn = 2024.5.27 (optional)

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

Note

Where possible, we expect to update pinned MLIP dependencies to match their latest releases, subject to any required API fixes.

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, MACE is the only MLIP installed.

Other MLIPs can be installed as extras. For example, to install CHGNet and M3GNet, run:

python3 -m pip install janus-core[chgnet,m3gnet]

or to install all supported MLIPs:

python3 -m pip install janus-core[all]

Currently supported extras are:

• alignn: ALIGNN

• chgnet: CHGNet

• m3gnet: M3GNet

• sevenn: SevenNet

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