Initialize google colab with ocpmodels dependencies

gh_colab_init.sh

#!/bin/bash
# This script runs a bootstrap process to setup gh in google colab and setup the authentication
# It requires GITHUB_TOKEN to be set (e.g. use a cell with `getpass`)
if [ -z "$GITHUB_TOKEN" ] && [ -z "$GH_TOKEN" ] 
then
  echo "Neither GITHUB_TOKEN nor GH_TOKEN not set! Exit"
  exit 1
fi

# Download the gh cli for debian
cd /content
if [ -z `which gh` ]
then
  wget -q https://github.com/cli/cli/releases/download/v2.21.2/gh_2.21.2_linux_amd64.deb -O gh.deb
  dpkg -i gh.deb
  rm gh.deb
fi

# Check the gh status
gh auth status
if [[ $? != 0 ]]
then
  echo "Github auth failed. Is the token correct?"
  exit 1
fi

gh auth setup-git
echo "Bootstrapping gh finished. Use gh repo clone to start clone your repo"

ocp_google_colab_init.sh

#!/bin/bash
# This script runs a bootstrap process for initializing the python dependencies for open catalyst project
# under the googl colab root /content
# To run the script in a google colab cell, use
# !curl -sL <url_to_this_gist> | bash
TORCH_VER=`python -c "import torch; print(torch.__version__)"`
echo "Using pytorch $TORCH_VER"
cd /content
git clone https://github.com/Open-Catalyst-Project/ocp.git || true
python -m pip install \
              ase==3.22 \
              matplotlib \
              pre-commit==2.10.* \
              pymatgen \
              pyyaml==5.4.* \
              tensorboard\
              tqdm==4.58.* \
              numba \
              Pillow \
              wandb \
              lmdb==1.1.1 \
              pytest==6.2.2 \
              submitit \
              sphinx-rtd-theme \
              pandas \
              joblib \
              syrupy
if [[ $? != 0 ]]
then
  echo "Dependency installation fails!"
  exit 1
fi

# PYG dependencies. Note the torch & cuda version can change according to the google colab version
python -m pip install pyg-lib \
                      torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric \
                      -f https://data.pyg.org/whl/torch-${TORCH_VER}.html
if [[ $? != 0 ]]
then
  echo "PYG installation fails!"
  exit 1
fi

# Install the OCP dependency
ln -s /content/ocp/ocpmodels /content || true

# Test ocp installation
python -c "import ocpmodels; print('OK')"
python -c "from ocpmodels.models.gemnet.gemnet import GemNetT; print('OK')"