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| FROM python:3.10-slim | |
| # Create user with UID 1000 for Hugging Face Spaces non-root security | |
| RUN useradd -m -u 1000 user | |
| WORKDIR /app | |
| # Install system dependencies (OpenMP libgomp1 for PyTorch / RDKit) | |
| RUN apt-get update && apt-get install -y --no-install-recommends \ | |
| build-essential \ | |
| curl \ | |
| libgomp1 \ | |
| && rm -rf /var/lib/apt/lists/* | |
| # Install Python dependencies | |
| COPY requirements.txt . | |
| RUN pip install --no-cache-dir --upgrade pip && \ | |
| pip install --no-cache-dir -r requirements.txt | |
| # Copy application code, configs, raw data, and checkpoints | |
| COPY configs/ ./configs/ | |
| COPY data/raw/ ./data/raw/ | |
| COPY results/checkpoints/ ./results/checkpoints/ | |
| COPY src/ ./src/ | |
| COPY app/ ./app/ | |
| COPY frontend/dist/ ./frontend/dist/ | |
| RUN chown -R user:user /app | |
| USER user | |
| ENV PORT=8000 \ | |
| LOW_MEMORY_MODE=1 \ | |
| PYTHONUNBUFFERED=1 | |
| EXPOSE 8000 | |
| HEALTHCHECK --interval=30s --timeout=5s --start-period=15s --retries=3 \ | |
| CMD curl -f http://localhost:8000/api/health || exit 1 | |
| CMD ["sh", "-c", "uvicorn app.server:app --host 0.0.0.0 --port ${PORT:-8000}"] | |