Installation - Chemeleon2 Documentation

Prerequisites¶

Python 3.11+
Git
uv package manager (recommended)

Basic Installation¶

# Clone the repository
git clone https://github.com/hspark1212/chemeleon2
cd chemeleon2

# Install dependencies with uv
uv sync

# Create virtual environment and activate
uv venv
source .venv/bin/activate

# Install package in editable mode
uv pip install -e .

CUDA Support¶

For efficient model training and inference, CUDA support is highly recommended. After completing uv sync, install a PyTorch version compatible with your CUDA environment to prevent compatibility issues.

For version-specific installation commands, visit the PyTorch official website.

# Example command for PyTorch 2.7.0 with CUDA 12.8
uv pip install torch==2.7.0 torchvision==0.22.0 torchaudio==2.7.0 --index-url https://download.pytorch.org/whl/cu128

Optional Dependencies¶

Development Tools¶

# Install development dependencies (pytest, ruff, pyright, etc.)
uv sync --extra dev # or uv pip install -e ".[dev]"

Training Dependencies¶

# Install training dependencies for RL rewards (mace-torch, smact, etc.)
uv sync --extra training # or uv pip install -e ".[training]"

Verify Installation¶

# Activate virtual environment
source .venv/bin/activate

# Run tests
pytest -v

Next Steps¶

Quick Start - Run your first generation
Training Guide - Train your own models