168 lines
4.3 KiB
Docker
168 lines
4.3 KiB
Docker
# ============ 构建阶段 ============
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FROM ubuntu:24.04 AS builder
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ENV DEBIAN_FRONTEND=noninteractive
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# 配置镜像源（使用阿里云镜像）
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RUN <<EOF
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sed -i 's@//.*archive.ubuntu.com@//mirrors.aliyun.com@g' /etc/apt/sources.list
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sed -i 's@//.*security.ubuntu.com@//mirrors.aliyun.com@g' /etc/apt/sources.list
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EOF
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# 安装构建依赖
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RUN <<EOF
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apt-get update
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apt-get install -y \
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git \
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build-essential \
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libboost-all-dev \
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swig \
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python3-dev \
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python3-pip \
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python3-venv
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rm -rf /var/lib/apt/lists/*
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EOF
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# 创建构建虚拟环境并安装必要的 Python 包
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RUN <<EOF
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echo "创建构建虚拟环境..."
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python3 -m venv /opt/build-venv
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echo "配置 pip 镜像源..."
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/opt/build-venv/bin/pip config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple
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echo "安装构建依赖包..."
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/opt/build-venv/bin/pip install numpy packaging setuptools wheel
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echo "构建环境准备完成"
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EOF
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# 克隆 AutoDock Vina 源码
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ARG VINA_VERSION=1.2.7
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RUN <<EOF
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git clone https://github.com/ccsb-scripps/AutoDock-Vina.git /tmp/AutoDock-Vina
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cd /tmp/AutoDock-Vina
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git checkout v${VINA_VERSION}
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EOF
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# 编译 Python wheel 包
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RUN <<EOF
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cd /tmp/AutoDock-Vina
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echo "AutoDock Vina 源码结构:"
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find . -name "setup.py" -type f
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echo "检查 build/python 目录:"
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ls -la build/python/ 2>/dev/null || echo "build/python 目录不存在"
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echo "检查根目录的 setup.py:"
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ls -la setup.py 2>/dev/null || echo "根目录没有 setup.py"
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# 尝试在根目录构建
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if [ -f "setup.py" ]; then
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echo "在根目录构建 wheel 包..."
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/opt/build-venv/bin/python setup.py bdist_wheel
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else
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echo "在 build/python 目录构建 wheel 包..."
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cd build/python
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/opt/build-venv/bin/python setup.py bdist_wheel
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fi
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echo "构建完成，查找所有 wheel 文件:"
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find /tmp/AutoDock-Vina -name "*.whl" -type f
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mkdir -p /wheels
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find /tmp/AutoDock-Vina -name "*.whl" -type f -exec cp {} /wheels/ \;
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echo "复制的 wheel 文件:"
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ls -la /wheels/
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EOF
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# 编译二进制可执行文件
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RUN <<EOF
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cd /tmp/AutoDock-Vina/build/linux/release
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make
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mkdir -p /binaries
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cp vina /binaries/
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cp vina_split /binaries/
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EOF
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# ============ 运行阶段 ============
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FROM ubuntu:24.04
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ENV DEBIAN_FRONTEND=noninteractive
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# 配置镜像源（使用阿里云镜像）
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RUN <<EOF
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sed -i 's@//.*archive.ubuntu.com@//mirrors.aliyun.com@g' /etc/apt/sources.list
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sed -i 's@//.*security.ubuntu.com@//mirrors.aliyun.com@g' /etc/apt/sources.list
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EOF
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# 安装运行时依赖
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RUN <<EOF
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apt-get update
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apt-get install -y \
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python3 \
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python3-pip \
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python3-venv \
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libboost-system1.83.0 \
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libboost-thread1.83.0 \
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libboost-serialization1.83.0 \
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libboost-filesystem1.83.0 \
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libboost-program-options1.83.0
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rm -rf /var/lib/apt/lists/*
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EOF
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# 配置 pip 镜像源
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RUN pip3 config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple
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# 创建虚拟环境（解决 Python 3.12 PEP 668 保护问题）
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RUN <<EOF
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echo "创建虚拟环境..."
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python3 -m venv /opt/venv
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echo "虚拟环境创建完成，检查路径:"
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ls -la /opt/venv/bin/
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echo "升级 pip..."
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/opt/venv/bin/pip install --upgrade pip
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echo "虚拟环境准备完成"
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EOF
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# 从构建阶段复制 wheel 包并安装到虚拟环境
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COPY --from=builder /wheels/*.whl /tmp/
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RUN <<EOF
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/opt/venv/bin/pip install /tmp/*.whl
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rm -rf /tmp/*.whl
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EOF
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# 设置虚拟环境路径
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ENV PATH="/opt/venv/bin:$PATH"
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# 从构建阶段复制二进制文件
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COPY --from=builder /binaries/* /usr/local/bin/
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RUN chmod +x /usr/local/bin/vina*
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# 设置工作目录
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WORKDIR /app
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# 创建启动脚本
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RUN <<EOF
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cat > /entrypoint.sh << 'SCRIPT_EOF'
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#!/bin/bash
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echo "AutoDock Vina 环境已准备就绪 (Ubuntu 24.04 + Python 3.12 + Boost 1.83.0)"
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echo "虚拟环境: \$(which python)"
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echo "Python 版本: \$(python --version 2>&1)"
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echo "Python 绑定测试:"
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python -c "from vina import Vina; print('Vina Python 绑定可用')" 2>/dev/null || echo "Python 绑定不可用"
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echo "命令行工具: vina --version"
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vina --version 2>/dev/null || echo "vina 命令不可用"
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echo "Boost 库信息:"
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ldd /usr/local/bin/vina | grep boost || echo "无法获取 Boost 信息"
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if [ "\$#" -eq 0 ]; then
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echo "进入交互模式..."
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exec /bin/bash
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else
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echo "执行命令: \$@"
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exec "\$@"
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fi
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SCRIPT_EOF
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chmod +x /entrypoint.sh
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EOF
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# 设置入口点
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ENTRYPOINT ["/entrypoint.sh"]
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# 默认命令
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CMD ["bash"]
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