Dockerfile

FROM python:3.10-slim

# Install system dependencies
RUN apt-get update && \
    apt-get install -y --no-install-recommends \
        build-essential \
        git \
        wget \
    && rm -rf /var/lib/apt/lists/* && \
    python -m pip install --upgrade pip

WORKDIR /app

# Install specific PyTorch version (CPU)
RUN pip install --no-cache-dir torch==2.4.0 --index-url https://download.pytorch.org/whl/cpu

# Install PyTorch Geometric and extensions matching torch 2.4.0 CPU
RUN pip install --no-cache-dir \
    torch-scatter \
    torch-sparse \
    torch-cluster \
    torch-spline-conv \
    -f https://data.pyg.org/whl/torch-2.4.0+cpu.html

RUN pip install --no-cache-dir torch-geometric

# Copy and install remaining requirements
COPY ./mcp_output/requirements.txt /app/requirements.txt
RUN pip install --no-cache-dir -r requirements.txt

# Copy the entire MatDeepLearn project
COPY . /app

# Set Python path to include MatDeepLearn
ENV PYTHONPATH=/app:$PYTHONPATH

# Expose HuggingFace default port
EXPOSE 7860

# Set environment variables for MCP service
ENV MCP_TRANSPORT=http
ENV MCP_PORT=7860

# Start MCP service
CMD ["python", "mcp_output/start_mcp.py"]