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#!/bin/bash
# Set non-interactive frontend
export DEBIAN_FRONTEND=noninteractive
# Create a new conda environment
# conda create -n deploy_plymdit_t2 python=3.8 -y
# Activate the environment
conda activate deploy_plymdit
# Install packages using pip
pip install pyarrow pandas joblib scikit-learn==1.3.1
pip install rdkit=='2023.9.6'
# Install PyTorch with CUDA support
pip install torch==2.1.0 --index-url https://download.pytorch.org/whl/cu118
# Install PyTorch Geometric
pip install torch_geometric
# Install PyTorch Geometric optional dependencies
### here match the version of pytorch==2.1.0
pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.1.0+cu118.html
pip install transformers datasets huggingface_hub
pip install gradio imageio
echo "deploy_plymdit environment setup complete!"
# pyg_lib -f https://data.pyg.org/whl/torch-2.1.0+cu118.html
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