Dockerfile

FROM python:3.11-slim

ENV PYTHONUNBUFFERED=1 \
    PIP_NO_CACHE_DIR=1 \
    PYPPETEER_SKIP_CHROMIUM_DOWNLOAD=1 \
    HF_HOME=/tmp/hf \
    MPLCONFIGDIR=/tmp/mpl

RUN apt-get update && apt-get install -y --no-install-recommends \
      build-essential gfortran git curl && \
    rm -rf /var/lib/apt/lists/*

WORKDIR /app

# CPU-only torch first (mace-torch pulls torch; avoid the huge CUDA wheels).
RUN pip install --no-cache-dir torch --index-url https://download.pytorch.org/whl/cpu

# Install ChemGraph (Lu Zhang's hardened Argonne-LCF fork) + calculators (TBLite)
# + the API server. Full dependency set = matches the verified local environment.
COPY pyproject.toml LICENSE config.toml ./
COPY src ./src
RUN pip install --no-cache-dir ".[calculators]" && \
    pip install --no-cache-dir fastapi "uvicorn[standard]"

COPY cg_extract.py app.py ./
COPY precomputed ./precomputed

ENV CHEMGRAPH_CONFIG=/app/config.toml
EXPOSE 7860
CMD ["uvicorn", "app:app", "--host", "0.0.0.0", "--port", "7860"]