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/Open-Catalyst-Project/ocp
      cd ocp
      git checkout b5a197f
      pip install -e .

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