diff --git a/LifeSciences/AutoDock-4.2.6/autodock-4.2.6.sh b/LifeSciences/AutoDock-4.2.6/autodock-4.2.6.sh new file mode 100644 index 0000000000000000000000000000000000000000..090ee31b51b9b1350c7a5d80bb65995a14fb3195 --- /dev/null +++ b/LifeSciences/AutoDock-4.2.6/autodock-4.2.6.sh @@ -0,0 +1,51 @@ +#!/bin/bash +if [[ $# -ne 2 ]]; then + echo "The format is as follows:" + echo "bash autodock-4.2.6.sh buildpath installpath" + echo ":param buildpath: 应用构建绝对路径" + echo ":param installpath: 应用安装绝对路径" + exit 1 +fi + +[[ ! "$1" =~ ^/.* || ! -d "$1" || "$1" = "/" ]] && echo "请输入正确的构建路径" && exit 1 +[[ ! "$2" =~ ^/.* || ! -d "$2" || "$2" = "/" ]] && echo "请输入正确的安装路径" && exit 1 +[[ "$1" = "$2" ]] && echo "构建路径与安装路径不能相同" && exit 1 +buildpath=$1 +installpath=$2 +[[ "$buildpath" =~ .*/$ ]] && buildpath=${buildpath%/*} +[[ "$installpath" =~ .*/$ ]] && installpath=${installpath%/*} +echo "运行环境" +yum install -y environment-modules csh time gcc gcc-c++ automake autoconf make systemd-devel wget tar +echo "下载安装包" +set -e +wget -t 10 -c -P $buildpath https://autodock.scripps.edu/wp-content/uploads/sites/56/2021/10/autodocksuite-4.2.6-src.tar.gz +tar xf $buildpath/autodocksuite-4.2.6-src.tar.gz -C $buildpath && mv $buildpath/src $buildpath/autodocksuite-4.2.6 +rm -rf $buildpath/autodocksuite-4.2.6-src.tar.gz + +echo "安装autodock4" +cd $buildpath/autodocksuite-4.2.6/autodock +CC=clang CXX=clang++ ./configure --prefix=$installpath/autodock-4.2.6 +make +make install +echo "安装autogrid" +cd $buildpath/autodocksuite-4.2.6/autogrid +CC=clang CXX=clang++ ./configure --prefix=$installpath/autodock-4.2.6 +make +make install +echo "配置环境变量" +cat>"$installpath/autodock-4.2.6/autodock_modulefiles"<"pkg/autodocksuite-4.2.6-hpc/run.sh"< /dev/null +current_dir=\$(cd "\$(dirname "\${BASH_SOURCE[0]}")" &> /dev/null && pwd) +for d in \$(ls \$current_dir) +do + [[ ! -f "\$current_dir/\$d" ]] && cd \$current_dir/\$d && module use \$(pwd) && module load \$(pwd)/*modulefiles +done +EOF +cd pkg/ && tar zcvf autodocksuite-4.2.6-hpc.tar.gz autodocksuite-4.2.6-hpc +rm -rf $buildpath $installpath + diff --git a/LifeSciences/AutoDock-4.2.6/dependency/bisheng-compiler-2.1.0.sh b/LifeSciences/AutoDock-4.2.6/dependency/bisheng-compiler-2.1.0.sh new file mode 100644 index 0000000000000000000000000000000000000000..7114d22f7b67af4dc20360ed73fa0f8270d9de70 --- /dev/null +++ b/LifeSciences/AutoDock-4.2.6/dependency/bisheng-compiler-2.1.0.sh @@ -0,0 +1,41 @@ +#!/bin/bash + +if [[ $# -ne 2 ]]; then + echo "The format is as follows:" + echo "bash bisheng-compiler-2.1.0.sh buildpath installpath" + echo ":param buildpath: 应用构建绝对路径" + echo ":param installpath: 应用安装绝对路径" + exit 1 +fi + +[[ ! "$1" =~ ^/.* || ! -d "$1" || "$1" = "/" ]] && echo "请输入正确的构建路径" && exit 1 +[[ ! "$2" =~ ^/.* || ! -d "$2" || "$2" = "/" ]] && echo "请输入正确的安装路径" && exit 1 +[[ "$1" = "$2" ]] && echo "构建路径与安装路径不能相同" && exit 1 +buildpath=$1 +installpath=$2 +[[ "$buildpath" =~ .*/$ ]] && buildpath=${buildpath%/*} +[[ "$installpath" =~ .*/$ ]] && installpath=${installpath%/*} +set -e +yum install -y wget tar environment-modules libatomic + +wget -t 10 -c -P $buildpath https://mirrors.huaweicloud.com/kunpeng/archive/compiler/bisheng_compiler/bisheng-compiler-2.1.0-aarch64-linux.tar.gz +tar xf $buildpath/bisheng-compiler-2.1.0-aarch64-linux.tar.gz -C $buildpath && rm -rf $buildpath/bisheng-compiler-2.1.0-aarch64-linux.tar.gz +mkdir -p $installpath/bisheng-compiler-2.1.0 && cp -r $buildpath/bisheng-compiler-2.1.0-aarch64-linux/* $installpath/bisheng-compiler-2.1.0/ + +cat>"$installpath/bisheng-compiler-2.1.0/bisheng_modulefiles"<