old version (no orca)

docker/Dockerfile

@@ -0,0 +1,80 @@
+# 第一阶段：构建阶段
+FROM ubuntu:22.04 AS builder
+
+# 设置环境变量
+ENV DEBIAN_FRONTEND=noninteractive
+
+# 更新系统、安装依赖并清理缓存
+RUN apt update && apt upgrade -y && \
+    apt install -y \
+    build-essential \
+    gcc \
+    g++ \
+    gfortran \
+    cmake \
+    make \
+    wget \
+    tar \
+    libatlas-base-dev \
+    liblapacke-dev \
+    libblas-dev \
+    git \
+    libedit-dev \
+    zlib1g-dev \
+    openbabel \
+    libeigen3-dev \
+    automake \
+    autoconf \
+    libtool \
+    vim \
+    gnuplot \
+    pymol \
+    && ln -s /usr/bin/obabel /usr/bin/babel \
+    && apt clean \
+    && rm -rf /var/lib/apt/lists/*
+
+# 克隆 Open3DQSAR 仓库
+RUN git clone https://github.com/UnixJunkie/Open3DQSAR
+
+# 进入 Open3DQSAR 目录并构建
+WORKDIR /Open3DQSAR/open3dqsar
+RUN ./bootstrap && \
+    ./configure --with-atlas && \
+    make -j$(nproc) && \
+    make install
+
+# 第二阶段：运行阶段
+FROM ubuntu:22.04
+
+# 设置环境变量
+ENV DEBIAN_FRONTEND=noninteractive \
+    O3_BABEL_PATH=/usr/bin \
+    O3_GNUPLOT=/usr/bin/gnuplot \
+    O3_PYMOL=/usr/bin/pymol \
+    O3_TEMP_PATH=/tmp \
+    O3_QM_ENGINE=/usr/local/bin/orca \
+    O3_MD_GRID_PATH=/usr/bin/mdgrid \
+    O3_CS3D=/usr/bin/cs3d
+
+# 安装运行时依赖
+RUN apt update && apt install -y \
+    libatlas-base-dev \
+    liblapacke-dev \
+    libblas-dev \
+    openbabel \
+    gnuplot \
+    pymol \
+    && ln -s /usr/bin/obabel /usr/bin/babel \
+    && apt clean \
+    && rm -rf /var/lib/apt/lists/*
+
+# 从构建阶段复制构建结果
+COPY --from=builder /usr/local/bin /usr/local/bin
+COPY --from=builder /Open3DQSAR /Open3DQSAR
+
+# 进入测试目录并运行测试脚本
+WORKDIR /Open3DQSAR/open3dqsar/test
+RUN ./test.sh > test.log 2>&1 &
+
+# 设置容器启动时的默认命令（保持容器运行）
+ENTRYPOINT ["tail", "-f", "/dev/null"]