Dockerfile

# Multi-stage Dockerfile for Open-Tinker
FROM nvidia/cuda:12.1.0-runtime-ubuntu22.04 AS base

# Set environment variables
ENV PYTHONUNBUFFERED=1 \
    PYTHONDONTWRITEBYTECODE=1 \
    PIP_NO_CACHE_DIR=1 \
    DEBIAN_FRONTEND=noninteractive

# Install system dependencies and Python 3.12 via deadsnakes PPA
RUN apt-get update && apt-get install -y software-properties-common \
    && add-apt-repository -y ppa:deadsnakes/ppa \
    && apt-get update && apt-get install -y \
    python3.12 \
    python3.12-dev \
    python3.12-venv \
    curl \
    git \
    && rm -rf /var/lib/apt/lists/*

# Install uv package manager
RUN curl -LsSf https://astral.sh/uv/install.sh | sh
ENV PATH="/root/.local/bin:$PATH"

# Set working directory
WORKDIR /app

# Copy project files
COPY pyproject.toml ./
COPY src/ ./src/

# Install dependencies
RUN uv sync --no-dev

# Create necessary directories
RUN mkdir -p /app/checkpoints /app/models_cache

# Expose port
EXPOSE 8000

# Default command (can be overridden in docker-compose)
CMD ["uv", "run", "uvicorn", "open_tinker.main:app", "--host", "0.0.0.0", "--port", "8000"]