BioAgentFlow/Dockerfile at main · S2026NG/BioAgentFlow · GitHub

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# ============================================================
# BioAgentFlow Dockerfile
# Lightweight AI-powered drug virtual screening platform
# ============================================================

# --- Stage 1: Builder ---
FROM python:3.10-slim AS builder

# China mainland apt mirror (uncomment if needed):
# RUN sed -i 's|deb.debian.org|mirrors.aliyun.com|g' /etc/apt/sources.list.d/debian.sources

RUN apt-get update && apt-get install -y --no-install-recommends \
    build-essential \
    gcc \
    g++ \
    libffi-dev \
    && rm -rf /var/lib/apt/lists/*

WORKDIR /build

COPY requirements.txt .

# China mainland pip mirror (uncomment if needed):
# RUN pip install --no-cache-dir -i https://pypi.tuna.tsinghua.edu.cn/simple -r requirements.txt
RUN pip install --no-cache-dir -r requirements.txt

COPY . .
RUN pip install --no-cache-dir .

# --- Stage 2: Runtime ---
FROM python:3.10-slim AS runtime

# China mainland apt mirror (uncomment if needed):
# RUN sed -i 's|deb.debian.org|mirrors.aliyun.com|g' /etc/apt/sources.list.d/debian.sources

RUN apt-get update && apt-get install -y --no-install-recommends \
    libgomp1 \
    && rm -rf /var/lib/apt/lists/*

RUN groupadd --gid 1000 bioagent \
    && useradd --uid 1000 --gid bioagent --create-home bioagent

COPY --from=builder /usr/local/lib/python3.10/site-packages /usr/local/lib/python3.10/site-packages
COPY --from=builder /usr/local/bin/bioagentflow /usr/local/bin/bioagentflow
COPY --from=builder /usr/local/bin/streamlit /usr/local/bin/streamlit || true

WORKDIR /app
COPY --from=builder /build /app

RUN mkdir -p /app/data /app/output /app/cache \
    && chown -R bioagent:bioagent /app

USER bioagent

ENV PYTHONUNBUFFERED=1 \
    PYTHONDONTWRITEBYTECODE=1 \
    BIOAGENTFLOW_DATA_DIR=/app/data \
    BIOAGENTFLOW_CACHE_DIR=/app/cache

EXPOSE 8501

HEALTHCHECK --interval=30s --timeout=10s --start-period=5s --retries=3 \
    CMD python -c "import bioagentflow; print('ok')" || exit 1

# Default: launch Streamlit UI. Override with CLI commands as needed.
# Examples:
#   docker run bioagentflow bioagentflow run --config pipeline.yaml
#   docker run bioagentflow bioagentflow dock --config dock.yaml
CMD ["streamlit", "run", "bioagentflow/ui/app.py", \
     "--server.port=8501", \
     "--server.address=0.0.0.0", \
     "--server.headless=true"]