env_setup.md

Environment Setup

• We use conda to install required packages:

      conda env create -f env/equiformer_v2_torch1_ocp2.yml

  This will create a new environment called equiformer_v2_torch1_ocp2.

• We activate the environment:

      export PYTHONNOUSERSITE=True    # prevent using packages from base
      conda activate equiformer_v2_torch1_ocp2

• Clone OC20 GitHub repository and install ocpmodels:

      git clone https://github.com/Open-Catalyst-Project/ocp.git
      cd ocp
      git checkout be0f727a515582b01e6c51672a08f5b693f015e9
      pip install -e .

  The corresponding version of OCP (FAIR Chemistry) is here.

• Since we reuse the original codebase of OCP (FAIR Chemistry) and provide a new trainer adding DeNS as an auxiliary task, we need to put this repository under the ocp codebase cloned above and rename to experimental:

      cd ocp
      git clone https://github.com/atomicarchitects/DeNS experimental

  In this way, when we launch training under ocp, the OCP codebase will look into experimental directory and find the new trainer and models contained in this DeNS repository.