diff --git a/LifeSciences/README.md b/LifeSciences/README.md index d3aadd7a731e34a52f0676e2d2dc33797db13888..0bbaaf98023782fbcff5b13c95250e6a8adceab4 100644 --- a/LifeSciences/README.md +++ b/LifeSciences/README.md @@ -1,2 +1,3 @@ Life Sciences Software List: - repositories: xxx +- repositories: tinker diff --git a/LifeSciences/tinker/build.sh b/LifeSciences/tinker/build.sh new file mode 100644 index 0000000000000000000000000000000000000000..0df9fae6583530adc90a394bf7c8c189da477d44 --- /dev/null +++ b/LifeSciences/tinker/build.sh @@ -0,0 +1,55 @@ +#!/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) + +cat > /etc/yum.repos.d/bisheng-compiler.repo << EOF +[bisheng-compiler] +name=bisheng-compiler +baseurl=https://repo.oepkgs.net/bisheng/aarch64/ +enabled=1 +gpgcheck=0 +priority=100 +EOF +yum update -y --nogpgcheck && yum install -y sudo tar wget bc numactl systemd-devel git bisheng-compiler fftw-devel + +cat>>"/etc/profile"<"env.sh"<> /etc/profile +echo "export LD_LIBRARY_PATH=/usr/local/lib::/usr/lib64/::\$LD_LIBRARY_PATH" >> /etc/profile +source /etc/profile +EOF +cd pkg/ && tar zcvf tinker-8.10.2-hpc.tar.gz tinker-8.10.2-hpc + +rm -rf $buildpath $installpath diff --git "a/LifeSciences/tinker/doc/tinker-8.10.2\345\272\224\347\224\250\346\265\213\350\257\225\346\212\245\345\221\212.docx" "b/LifeSciences/tinker/doc/tinker-8.10.2\345\272\224\347\224\250\346\265\213\350\257\225\346\212\245\345\221\212.docx" new file mode 100644 index 0000000000000000000000000000000000000000..699196265f0b3f3f5570f06c84d48f5a0686375a Binary files /dev/null and "b/LifeSciences/tinker/doc/tinker-8.10.2\345\272\224\347\224\250\346\265\213\350\257\225\346\212\245\345\221\212.docx" differ diff --git "a/LifeSciences/tinker/doc/tinker-8.10.2\345\272\224\347\224\250\347\247\273\346\244\215\346\214\207\345\215\227.docx" "b/LifeSciences/tinker/doc/tinker-8.10.2\345\272\224\347\224\250\347\247\273\346\244\215\346\214\207\345\215\227.docx" new file mode 100644 index 0000000000000000000000000000000000000000..900eb04e63119f549211d564093d6736aab936f7 Binary files /dev/null and "b/LifeSciences/tinker/doc/tinker-8.10.2\345\272\224\347\224\250\347\247\273\346\244\215\346\214\207\345\215\227.docx" differ diff --git "a/LifeSciences/tinker/doc/\351\262\262\351\271\217\345\237\272\345\272\247\350\275\257\344\273\266\346\220\255\345\273\272\346\214\207\345\215\227.docx" "b/LifeSciences/tinker/doc/\351\262\262\351\271\217\345\237\272\345\272\247\350\275\257\344\273\266\346\220\255\345\273\272\346\214\207\345\215\227.docx" new file mode 100644 index 0000000000000000000000000000000000000000..c8cb0d874882ae3d904355d9b8e8dc5108acad80 Binary files /dev/null and "b/LifeSciences/tinker/doc/\351\262\262\351\271\217\345\237\272\345\272\247\350\275\257\344\273\266\346\220\255\345\273\272\346\214\207\345\215\227.docx" differ diff --git a/LifeSciences/tinker/tinker-8.10.2.sh b/LifeSciences/tinker/tinker-8.10.2.sh new file mode 100644 index 0000000000000000000000000000000000000000..35ac4d196c1e5144bcb525ac9155a97f86bda1ef --- /dev/null +++ b/LifeSciences/tinker/tinker-8.10.2.sh @@ -0,0 +1,25 @@ +#!/bin/bash +set -e +if [[ $# -ne 2 ]]; then + echo "The format is as follows:" + echo "./tinker-8.10.2.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 + +if [[ ! "$1" =~ ^/.* || ! -d "$1" || "$1" = "/" ]]; then echo "请输入正确的构建路径"; exit 1; fi +if [[ ! "$2" =~ ^/.* || ! -d "$2" || "$2" = "/" ]]; then echo "请输入正确的安装路径"; exit 1; fi + +buildpath=$1 +installpath=$2 +if [[ "$1" =~ .*/$ ]]; then buildpath=${buildpath%/*}; fi +if [[ "$2" =~ .*/$ ]]; then installpath=${installpath%/*}; fi + +cd $buildpath +git clone https://github.com/TinkerTools/tinker.git +cd tinker +cp ./make/Makefile ./source/ +export HOME=$installpath +cd source && make clean && make -j$(nproc) F77=flang OPTFLAGS="-Ofast -march=armv8.2-a -fsigned-char -fopenmp" +mkdir -p $installpath/tinker/bin/ && make install diff --git a/README.md b/README.md index 85f84fb3c562de5f1faca4db311e82c79962df5a..c35f36c1f7494a93931728d391fae8841bdb663b 100644 --- a/README.md +++ b/README.md @@ -1,2 +1,3 @@ HPC Software List: - repositories: MeteorologicalOcean/wrf-4.2 +- repositories: LifeSciences/tinker