#!/bin/bash

# Exit immediately if a command exits with a non-zero status
set -e

# Initialize Conda shell
source ~/miniconda3/etc/profile.d/conda.sh

# Create and activate the Conda environment
conda create --name gemma python=3.10.9 -y
conda activate gemma  # Use `conda activate` here because `conda.sh` is sourced

# Install packages with pip
pip install vllm
# pip install torch==2.3.1 torchvision==0.18.1 torchaudio==2.3.1 --index-url https://download.pytorch.org/whl/cu121
pip install botorch==0.12.0
pip install prody --no-deps
pip install wandb==0.19.1 biotite==1.0.1 spyrmsd==0.8.0
pip install jaxtyping==0.2.36
pip install gradio==5.0.0
pip install gradio_molecule3d
pip install admet-ai
pip install pandarallel==1.6.5

# Install additional tools with conda
conda install -c conda-forge -c schrodinger pymol-bundle -y
conda install conda-forge::smina -y