Dockerfile

FROM python:3.10-slim

WORKDIR /app

# Install system dependencies
RUN apt-get update && apt-get install -y \
    build-essential \
    libgomp1 \
    git \
    && rm -rf /var/lib/apt/lists/*

# Install CPU-only PyTorch (from special index)
RUN pip install --no-cache-dir torch --index-url https://download.pytorch.org/whl/cpu

# Install orb-models (required for ORBFeaturizer)
RUN pip install --no-cache-dir orb-models

# Install MatterVial and its dependencies
RUN pip install --no-cache-dir \
    "mattervial @ git+https://github.com/rogeriog/MatterVial.git" \
    pymatgen \
    scikit-learn \
    pandas \
    fastapi \
    uvicorn \
    python-multipart

COPY . .

# HF Spaces requires port 7860
EXPOSE 7860

# Launch with generous timeout for model loading
CMD ["uvicorn", "main:app", "--host", "0.0.0.0", "--port", "7860", "--timeout-keep-alive", "120"]