Installation

NequIP requires:

  • Python >= 3.6

  • PyTorch >= 1.8, <=1.11.*. PyTorch can be installed following the instructions from their documentation. Note that neither torchvision nor torchaudio, included in the default install command, are needed for NequIP.

To install:

  • We use Weights&Biases to keep track of experiments. This is not a strict requirement — you can use our package without it — but it may make your life easier. If you want to use it, create an account here and install the Python package:

    pip install wandb

  • Install the latest stable NequIP:

    pip install https://github.com/mir-group/nequip/archive/main.zip

To install previous versions of NequIP, please clone the repository from GitHub and check out the appropriate tag (for example v0.3.3 for version 0.3.3).

To install the current unstable development version of NequIP, please clone our repository and check out the develop branch.

Installation Issues

The easiest way to check if your installation is working is to train a _toy_ model:

nequip-train configs/minimal.yaml

If you suspect something is wrong, encounter errors, or just want to confirm that everything is in working order, you can also run the unit tests:

pip install pytest
pytest tests/unit/

To run the full tests, including a set of longer/more intensive integration tests, run:

pytest tests/

If a GPU is present, the unit tests will use it.