Installation

Requirements

• Python >= 3.9

• PyTorch >= 1.13. 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.

You must install PyTorch before installing NequIP, however it is not marked as a dependency of nequip to prevent pip from trying to overwrite your PyTorch installation.

Instructions

After installing torch, NequIP can be installed in the following ways.

1. from PyPI

   pip install nequip
   

2. from source, using the latest release

   git clone https://github.com/mir-group/nequip.git
   cd nequip
   pip install . 
   

3. from source, using the latest develop branch

   git clone https://github.com/mir-group/nequip.git
   cd nequip
   git checkout develop
   pip install . 
   

Depending on the choice of Lightning’s loggers, users may want to install the necessary logger. For example, one needs to pip install wandb to use Lightning’s WandbLogger.

Installation Verification

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

cd configs
nequip-train -cn 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.