Installation

Installation#

To install fairchem-core you will need to setup the fairchem-core environment (using conda or pip) and then either install fairchem-core package directly or install a development version from our git repository.

Environment#

You can install the environment using either conda or pip

Conda#

We do not have official conda recipes (yet!); in the meantime you can use the following environment yaml files to setup on CPU or GPU. If conda is too slow for you, please consider using mamba

  1. Create an environment to install fairchem

    a. GPU

    The default environment uses cuda 11.8, if you need a different version you will have to edit pytorch-cuda version accordingly.

    wget https://raw.githubusercontent.com/FAIR-Chem/fairchem/main/packages/env.gpu.yml
conda env create -f env.gpu.yml

    b. CPU

    wget https://raw.githubusercontent.com/FAIR-Chem/fairchem/main/packages/env.cpu.yml
conda env create -f env.cpu.yml

  2. Activate the environment

    conda activate fair-chem

PyPi#

You can also install pytorch and torch_geometric dependencies from PyPI to select specific CPU or CUDA versions.

  1. Install pytorch by selecting your installer, OS and CPU or CUDA version following the official Pytorch docs

  2. Install torch_geometric and the torch_scatter, torch_sparse, and torch_cluster optional dependencies similarly by selecting the appropriate versions in the official PyG docs

Standard installation of fairchem-core#

Install fairchem-core from PyPi

pip install fairchem-core

Additional packages#

fairchem is a namespace package, meaning all packages are installed seperately. If you need to install other packages you can do so by:

pip install fairchem-{package-to-install}

Available fairchem packages are fairchem-core,fairchem-data-oc,fairchem-demo-ocpapi,fairchem-applications-cattsunami

Development installation#

If you plan to make contributions you will need to fork and clone (for windows user please see next section) the repo, set up the environment, and install fairchem-core from source in editable mode with dev dependencies,

git clone https://github.com/FAIR-Chem/fairchem.git
cd fairchem
pip install -e packages/fairchem-core[dev]
pytest tests/core

And similarly for any other namespace package:

pip install -e packages/fairchem-{package-to-install}

Cloning and installing the git repository on windows#

Our build system requires the use of symlinks which are not available by default on windows. To properly build fairchem packages you must enable symlinks and clone the repository with them enabled.

  1. When installing git on your machine make sure “enable symbolic links” is checked (download git installer) (see here for detailed instructions )

  2. Enable developer mode (instructions) or run the following commands as administrator

  3. Run the git clone command with symlinks enabled

git clone -c core.symlinks=true https://github.com/FAIR-Chem/fairchem.git