Dockerfile.gpu

FROM nvidia/cuda:12.6.3-devel-ubuntu22.04

ENV DEBIAN_FRONTEND=noninteractive

# System deps + Python 3.11
RUN apt-get update && apt-get install -y --no-install-recommends \
    software-properties-common && \
    add-apt-repository ppa:deadsnakes/ppa && \
    apt-get update && apt-get install -y --no-install-recommends \
    python3.11 python3.11-dev python3.11-venv \
    build-essential libhdf5-dev curl && \
    update-alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 1 && \
    ln -sf /usr/bin/python3.11 /usr/bin/python && \
    curl -sS https://bootstrap.pypa.io/get-pip.py | python3.11 && \
    rm -rf /var/lib/apt/lists/*

WORKDIR /app

# Install uv for fast dep resolution
COPY --from=ghcr.io/astral-sh/uv:latest /uv /usr/local/bin/uv

# Copy project files
COPY pyproject.toml README.md ./
COPY src/ src/

# Upgrade pip (>= 24.0 required by cudaq)
RUN python -m pip install --upgrade pip

# Install torch cu126 (matches CUDA 12.6 base, cusparse ~12.5 aligns with cudaq)
RUN uv pip install --system --no-cache \
    torch --index-url https://download.pytorch.org/whl/cu126 && \
    uv pip install --system --no-cache ".[full,gpu,dev,configs]"

# Install CUDA-Q + qiskit quantum deps in one resolver pass to avoid conflicts
RUN pip install --no-cache-dir \
    cudaq \
    "qiskit-addon-sqd>=0.12" \
    "ffsim>=0.0.70" \
    "qiskit>=1.0"

# Copy remaining files
COPY experiments/ experiments/
COPY tests/ tests/

ENV NVIDIA_VISIBLE_DEVICES=all
ENV NVIDIA_DRIVER_CAPABILITIES=compute,utility

CMD ["python", "-m", "pytest", "tests/", "-v"]