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..b79bbc9861af17e24f819a389d8127e4c831cdd2 --- /dev/null +++ b/LifeSciences/AutoDock-4.2.6/autodock-4.2.6.sh @@ -0,0 +1,43 @@ +#!/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 + +buildpath=$1 +installpath=$2 +[[ "$buildpath" =~ .*/$ ]] && buildpath=${buildpath%/*} +[[ "$installpath" =~ .*/$ ]] && installpath=${installpath%/*} +echo "运行环境" +yum install -y environment-modules csh time gcc automake autoconf make systemd-devel wget tar git +echo "下载安装包" +set -e +wget -t 0 -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 +mkdir -p /usr/local/autodock4 +CC=clang CXX=clang++ ./configure --prefix=/usr/local/autodock4 +make +make install +echo "安装autogrid" +cd $buildpath/autodocksuite-4.2.6/autogrid +CC=clang CXX=clang++ ./configure --prefix=/usr/local/autodock4 +make +make install +echo "export PATH=/usr/local/autodock4/bin:$PATH">>/etc/profile +echo '环境变量生效' +source /etc/profile +echo "验证版本" +autodock4 --version +autogrid4 --version +mkdir -p $installpath/autodocksuite-4.2.6 && cp -r /usr/local/autodock4/bin $installpath/autodocksuite-4.2.6 +rm -rf $buildpath/autodocksuite-4.2.6 diff --git a/LifeSciences/AutoDock-4.2.6/build.sh b/LifeSciences/AutoDock-4.2.6/build.sh new file mode 100644 index 0000000000000000000000000000000000000000..23c6e591e2379d530a27ec638b47cf8422e8c1ca --- /dev/null +++ b/LifeSciences/AutoDock-4.2.6/build.sh @@ -0,0 +1,38 @@ +#!/bin/bash +if [[ $# -ne 2 ]]; then + echo "The format is as follows:" + echo "bash build.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" =~ ^/.* || "$1" = "/" ]] && echo "请输入正确的构建路径" && exit 1 +[[ ! "$2" =~ ^/.* || "$2" = "/" ]] && echo "请输入正确的安装路径" && exit 1 +create_dir() +{ + local path=$1 + [[ "$path" =~ .*/$ ]] && path=${path%/*} + if [[ ! -d "$path" && ! -f "$path" ]]; then mkdir -p $path; else path=$path`date "+%y%m%d%H%M%S"` && mkdir -p $path; fi + echo $path +} + +buildpath=$(create_dir $1) +installpath=$(create_dir $2) + +yum install -y m4 environment-modules systemd-devel +source /etc/profile +module purge + +set -e +dep_dir="dependency" +bash $dep_dir/bisheng-compiler-2.1.0.sh $buildpath $installpath +module use $installpath/bisheng-compiler-2.1.0 +module load $installpath/bisheng-compiler-2.1.0/bisheng_modulefiles + +bash autodock-4.2.6.sh $buildpath $installpath +mkdir -p pkg/autodocksuite-4.2.6-hpc && cp -r $installpath/autodocksuite-4.2.6/* pkg/autodocksuite-4.2.6-hpc/ +cp -r $dep_dir/run.sh pkg/autodocksuite-4.2.6-hpc/ +cp -r $dep_dir/bisheng-compiler-2.1.0.sh pkg/autodocksuite-4.2.6-hpc/ +cd pkg/ && tar zcvf autodocksuite-4.2.6-hpc.tar.gz autodocksuite-4.2.6-hpc + diff --git a/LifeSciences/AutoDock-4.2.6/depenpency/bisheng-compiler-2.1.0.sh b/LifeSciences/AutoDock-4.2.6/depenpency/bisheng-compiler-2.1.0.sh new file mode 100644 index 0000000000000000000000000000000000000000..3be7ce1a7ca5a3468b87fb74e93920979896c997 --- /dev/null +++ b/LifeSciences/AutoDock-4.2.6/depenpency/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 + +buildpath=$1 +installpath=$2 +[[ "$buildpath" =~ .*/$ ]] && buildpath=${buildpath%/*} +[[ "$installpath" =~ .*/$ ]] && installpath=${installpath%/*} +set -e +yum install -y wget tar environment-modules libatomic + +wget -t 0 -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"<