80 lines
1.8 KiB
Docker
80 lines
1.8 KiB
Docker
# 第一阶段：构建阶段
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FROM ubuntu:22.04 AS builder
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# 设置环境变量
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ENV DEBIAN_FRONTEND=noninteractive
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# 更新系统、安装依赖并清理缓存
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RUN apt update && apt upgrade -y && \
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apt install -y \
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build-essential \
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gcc \
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g++ \
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gfortran \
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cmake \
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make \
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wget \
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tar \
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libatlas-base-dev \
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liblapacke-dev \
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libblas-dev \
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git \
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libedit-dev \
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zlib1g-dev \
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openbabel \
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libeigen3-dev \
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automake \
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autoconf \
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libtool \
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vim \
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gnuplot \
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pymol \
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&& ln -s /usr/bin/obabel /usr/bin/babel \
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&& apt clean \
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&& rm -rf /var/lib/apt/lists/*
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# 克隆 Open3DQSAR 仓库
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RUN git clone https://github.com/UnixJunkie/Open3DQSAR
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# 进入 Open3DQSAR 目录并构建
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WORKDIR /Open3DQSAR/open3dqsar
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RUN ./bootstrap && \
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./configure --with-atlas && \
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make -j$(nproc) && \
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make install
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# 第二阶段：运行阶段
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FROM ubuntu:22.04
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# 设置环境变量
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ENV DEBIAN_FRONTEND=noninteractive \
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O3_BABEL_PATH=/usr/bin \
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O3_GNUPLOT=/usr/bin/gnuplot \
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O3_PYMOL=/usr/bin/pymol \
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O3_TEMP_PATH=/tmp \
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O3_QM_ENGINE=/usr/local/bin/orca \
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O3_MD_GRID_PATH=/usr/bin/mdgrid \
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O3_CS3D=/usr/bin/cs3d
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# 安装运行时依赖
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RUN apt update && apt install -y \
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libatlas-base-dev \
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liblapacke-dev \
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libblas-dev \
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openbabel \
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gnuplot \
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pymol \
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&& ln -s /usr/bin/obabel /usr/bin/babel \
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&& apt clean \
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&& rm -rf /var/lib/apt/lists/*
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# 从构建阶段复制构建结果
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COPY --from=builder /usr/local/bin /usr/local/bin
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COPY --from=builder /Open3DQSAR /Open3DQSAR
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# 进入测试目录并运行测试脚本
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WORKDIR /Open3DQSAR/open3dqsar/test
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RUN ./test.sh > test.log 2>&1 &
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# 设置容器启动时的默认命令（保持容器运行）
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ENTRYPOINT ["tail", "-f", "/dev/null"] |