Installation¶

Updating Dependencies¶

Installing from PyPI¶

When installing janus-core, dependencies are automatically selected to be consistent with all extras.

For an individual MLIP, you may be able to upgrade dependencies beyond these defaults, to include newer features or bug fixes. For example, to upgrade PyTorch to the latest version:

python3 -m pip install -U torch

or a specific version:

python3 -m pip install torch==2.5.1

Tip

If you are using uv, python3 -m pip should be replaced with uv pip

Installing from git repositories¶

It may be useful to upgrade dependencies to include their latest changes, or code in development, often available on GitHub or GitLab.

For example, to use the latest version of ASE:

python3 -m pip install git+https://gitlab.com/ase/ase.git

Specific branches may also be targeted:

python3 -m pip install git+https://gitlab.com/drFaustroll/ase.git@npt_triangular

This will install the npt_triangular branch of https://gitlab.com/drFaustroll/ase, which includes a fix to allow NPT when the computational box is not an upper triangular matrix.

Additional libraries¶

Some libraries are not installed by default, but may improve performance, such as:

cuEquivariance can be used for CUDA accerlation of MACE (with PyTorch 2.4 onwards)
PyTorch implementation of DFTD3, which can be used by MACE calculations on GPU

Updating DGL¶

DGL, which is a dependency of alignn and matgl, no longer publishes to PyPI, and no longer publishes any packages for Windows or MacOS.

When installing these MLIPs, janus-core will therefore automatically install the dgl==2.1.0, as well as torch==2.2.0, to ensure full compatibility.

To use alignn and/or matgl with more recent versions of PyTorch, torch and dgl must both be upgraded manually. Please refer to their installation instructions to upgrade dgl, ensuring that the PyTorch version, CUDA version, and OS are selected appropriately.