env_setup.md

Environment Setup

• We use conda to install required packages:

    conda env create -f env/env_equiformer_v2.yml

• This will create a new environment called equiformer_v2.

• We activate the environment:

    export PYTHONNOUSERSITE=True    # prevent using packages from base
    conda activate equiformer_v2

• Besides, env/env_equiformer_v2.yml specifies versions of all packages.

• After setting up the environment, clone OC20 GitHub repository:

    git clone https://github.com/FAIR-Chem/fairchem.git
    cd ocp
    git checkout f83d150

• The correpsonding version of OC20 GitHub repository is here.

• We need to modify ocp/ocpmodels/common/utils.py and add the following two lines after Line 329 as shown below:

    finally:
+       import nets
+       import oc20.trainer
        registry.register("imports_setup", True)

• Finally, we install ocpmodels by running:

    # After activating the environment and under ocp/
    pip install -e .