Environment Setup

February 11, 2025 ยท View on GitHub

  • We use Anaconda to install required packages:

        conda env create -f env/env_equiformer.yml

    This will create a new environment called equiformer.

  • We activate the environment:

        export PYTHONNOUSERSITE=True    # prevent using packages from base
    conda activate equiformer

  • Besides, env/env_equiformer.yml specifies versions of all packages.

  • After setting up the environment, clone OC20 repository and install ocpmodels:

        git clone https://github.com/FAIR-Chem/fairchem.git
    cd ocp
    git checkout d2aaaeb67687785a99f869b4568e59cbbfab7acb
    pip install -e .

    The version of ocpmodels used here is 0.0.3. The correpsonding version of GitHub repository is here.