FROM python:3.11-slim

WORKDIR /opt/bioemu

# Install minimal system deps
RUN apt-get update && apt-get install -y --no-install-recommends \
    gcc g++ && rm -rf /var/lib/apt/lists/*

# Install bioemu with CPU-only PyTorch first (smaller)
# The k8s GPU nodes will have CUDA drivers available
RUN pip install --no-cache-dir --upgrade pip && \
    pip install --no-cache-dir torch --index-url https://download.pytorch.org/whl/cpu && \
    pip install --no-cache-dir bioemu mdtraj scikit-learn pandas matplotlib seaborn

RUN mkdir -p /opt/bioemu/scripts/ /data /results && chmod -R 777 /data /results

COPY calculate_gibbs.py /opt/bioemu/scripts/
COPY scripts/calculate_binding.py /opt/bioemu/scripts/

RUN chmod +x /opt/bioemu/scripts/calculate_gibbs.py /opt/bioemu/scripts/calculate_binding.py

CMD ["/bin/bash"]