Dockerfile

# MatGL M3GNet predictor Space.
# 2026-06-05: migrated DGL -> PyG. The old DGL stack (dgl==2.2.0 + torchdata +
# the retired M3GNet-MP-2021.2.8-PES model) no longer works (model 404'd; MatGL
# dropped DGL at 3.0.4). Now: MatGL 4.x (PyG default) + torch-geometric.
# CRITICAL: matgl is PINNED (==4.0.1). The previous Dockerfile left `matgl`
# unpinned, so an HF rebuild silently pulled a newer matgl that broke model load.

FROM python:3.11-slim

WORKDIR /app

RUN apt-get update && apt-get install -y --no-install-recommends \
    build-essential \
    libcurl4 \
    && rm -rf /var/lib/apt/lists/*

# Pinned dependency stack (verified 2026-06-05: loads M3GNet-PES-MatPES-PBE-2025.2
# + predicts a NaCl cell = -1.969 eV).
RUN pip install --no-cache-dir "numpy<2"
RUN pip install --no-cache-dir torch==2.3.0 --index-url https://download.pytorch.org/whl/cpu
RUN pip install --no-cache-dir torch-geometric
RUN pip install --no-cache-dir "matgl==4.0.1" pymatgen gradio

# Non-root user (HF Spaces convention)
RUN useradd -m -u 1000 user
RUN chown -R user:user /app
USER user
ENV HOME=/home/user \
    PATH=/home/user/.local/bin:$PATH \
    HF_HOME=/app/.cache

COPY --chown=user app.py /app/

EXPOSE 7860

CMD ["python", "app.py"]