GRAVITy/setup at main · AtharvaTilewale/GRAVITy · GitHub

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#!/bin/bash
# Author: Atharva Tilewale
# GRAVITy Setup Installation Script

# Function to stop the spinner if an error occurs
stop_spinner() {
    if [ ! -z "$spinner_pid" ]; then
        kill $spinner_pid &>/dev/null
    fi
}

# Function to display a rotating loader with custom text
show_spinner() {
    local pid=$1
    local message=$2
    local spin='-\|/'
    local i=0

    while kill -0 $pid 2>/dev/null; do
        i=$(( (i + 1) % 4 ))
        printf "\r${spin:$i:1} %s..." "$message"
        sleep 0.1
    done
    printf "\r%s... Done!\n" "$message"
}

set -e # Stop script on any error

# Function to check if a command exists
command_exists() {
    command -v "$1" &>/dev/null
}

# Function to install Miniconda if Conda is not installed
install_conda() {
    echo "Conda not found. Installing Miniconda..."
    wget -q https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O /home/$(whoami)/.GRAVITy/Miniconda3.sh
    bash /home/$(whoami)/.GRAVITy/Miniconda3.sh -b -p /home/$(whoami)/.GRAVITy/miniconda3
    rm /home/$(whoami)/.GRAVITy/Miniconda3.sh
    export PATH="/home/$(whoami)/.GRAVITy/miniconda3/bin:$PATH"
    echo 'export PATH="/home/$(whoami)/.GRAVITy/miniconda3/bin:$PATH"' >> ~/.bashrc
    source ~/.bashrc
}

# Step 1: Check for Conda
if ! command_exists conda; then
    mkdir /home/$(whoami)/.GRAVITy/
    install_conda
else
    echo "Conda is already installed."
fi

# Ensure Conda is initialized
eval "$(conda shell.bash hook)"

# Step 2: Create a dedicated Conda environment
echo "Creating Conda environment 'gravity_env'..."
if ! conda info --envs | grep -q "gravity_env"; then
    conda create -y -n gravity_env python=3.9
fi

echo "Activating the Conda environment..."
conda activate gravity_env

# Step 3: Install required Python packages
echo "Installing required Python packages..."
conda install -y -c conda-forge openmm numpy pdbfixer

# Step 4: Setup GRAVITy directories
GRAVITY_HOME="/etc/GRAVITy"
USER_GRAVITY="/home/$(whoami)/.GRAVITy"

# Remove existing directories if they exist
if [ -d "$GRAVITY_HOME" ]; then
    echo "Existing $GRAVITY_HOME directory found. Removing..."
    sudo rm -rf "$GRAVITY_HOME"
fi
if [ -d "$USER_GRAVITY" ]; then
    echo "Existing $USER_GRAVITY directory found. Removing..."
    sudo rm -rf "$USER_GRAVITY"
fi

# Create new directories
echo "Creating GRAVITy directories..."
sudo mkdir -p "$GRAVITY_HOME"
sudo mkdir -p "$USER_GRAVITY/projects"

# Copy files to GRAVITy system directory
echo "Copying files to $GRAVITY_HOME..."
sudo cp -r * "$GRAVITY_HOME/"

# Step 5: Setup executable
echo "Setting up GRAVITy executable..."
if [ -f "/bin/gravity" ]; then
    sudo rm -f /bin/gravity
fi
sudo ln -s "$GRAVITY_HOME/gravity" /bin/gravity

# Make scripts executable
sudo chmod +x "$GRAVITY_HOME/gravity"
sudo chmod -R +x "$GRAVITY_HOME/core/"

sudo chown -R $(whoami):$(whoami) /home/$(whoami)/.GRAVITy
chmod u+w /home/$(whoami)/.GRAVITy/projects

# Step 6: Run initial GRAVITy setup
echo "Running GRAVITy setup..."
sudo bash "$GRAVITY_HOME/gravity" setup

echo "GRAVITy setup completed successfully!"
exit 0