From 0409e0e203889ec997ac8c86187116f13545d8b3 Mon Sep 17 00:00:00 2001
From: mm644706215 <ze.ga@qq.com>
Date: Fri, 17 Jan 2025 15:28:43 +0800
Subject: [PATCH] remove

---
 docker/dockerfile.stage | 80 -----------------------------------------
 1 file changed, 80 deletions(-)
 delete mode 100644 docker/dockerfile.stage

diff --git a/docker/dockerfile.stage b/docker/dockerfile.stage
deleted file mode 100644
index 3eef335..0000000
--- a/docker/dockerfile.stage
+++ /dev/null
@@ -1,80 +0,0 @@
-# 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"]
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