env_setup.md

Environment Setup

• 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.