diff --git a/container/nwchem/6.8.1/data.NWchem.arm.cpu.config.def b/container/nwchem/6.8.1/data.NWchem.arm.cpu.config.def new file mode 100644 index 0000000000000000000000000000000000000000..193c4999753977b6b5193383c61079185764a6e3 --- /dev/null +++ b/container/nwchem/6.8.1/data.NWchem.arm.cpu.config.def @@ -0,0 +1,41 @@ +BootStrap: docker +From: openeuler/openeuler:22.03-lts-sp2 + +%environment + source /etc/profile || true + source /etc/profile.d/modules.sh + cd /hpcrunner + source env.sh + +%post + # Install the necessary development environment + yum install -y environment-modules git dmidecode pciutils wget vim unzip curl zlib zlib-devel + # Install base gcc + yum install -y gcc gcc-c++ gcc-gfortran glibc-devel make libgfortran cmake + # install network package + yum install -y flex tcsh tcl lsof tk bc + source /etc/profile || true + git config --global http.sslVerify false + git config --global user.name 'chenshaoheng' + git config --global user.email 'chenshaoheng3@h-partners.com' + git clone https://gitee.com/chenshaoheng/hpcrunner + cd /hpcrunner + source ./init.sh + # add your personal files here + + # Switch config + ./jarvis -use templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config + # download dependency + ./jarvis -d + # install dependency + ./jarvis -dp + # build hpc + ./jarvis -b + # run hpc + ./jarvis -r + # clean tmp directory + rm -rf downloads tmp + + +%labels + Author chen diff --git a/package/bisheng/3.2.0-mini/install.sh b/package/bisheng/3.2.0-mini/install.sh new file mode 100755 index 0000000000000000000000000000000000000000..2f191205e9402ed6d9406f53773dadb3cbc000e9 --- /dev/null +++ b/package/bisheng/3.2.0-mini/install.sh @@ -0,0 +1,11 @@ +#!/bin/bash +set -e +export bisheng_ver='BiShengCompiler-3.2.0' +arch='x86' +if [ x$(arch) = xaarch64 ];then + arch='aarch64' +fi +. ${DOWNLOAD_TOOL} -u https://mirrors.huaweicloud.com/kunpeng/archive/compiler/bisheng_compiler/${bisheng_ver}-${arch}-linux-mini.tar.gz +cd ${JARVIS_TMP} +. $CHECK_ROOT && yum -y install libatomic libstdc++ libstdc++-devel +tar xzvf ${JARVIS_DOWNLOAD}/${bisheng_ver}-${arch}-linux-mini.tar.gz -C $1 --strip-components=1 diff --git a/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..4f3de9341982a8ad7f659f96ef286a2299060c1e --- /dev/null +++ b/templates/nwchem/6.8.1/data.nwchem-new.arm.cpu.config @@ -0,0 +1,54 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +nwchem/6.8.1 https://codeload.github.com/NWChemgit/NWChem/tar.gz/6.8.1-release nwchem-6.8.1-release.tar.gz +ga/5.6.5 $JARVIS_PROXY/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz + + +[DEPENDENCY] +module purge +./jarvis -install bisheng/3.2.0-mini com +module use ./software/modulefiles +module load bisheng/3.2.0-mini +export CC=clang CXX=clang++ FC=flang +./jarvis -install hmpi/2.3.0 clang +module use ./software/moduledeps/bisheng3.2.0 +module load hmpi/2.3.0 + + +[ENV] +module use ./software/modulefiles +module purge +module load bisheng/3.2.0-mini +module use ./software/moduledeps/bisheng3.2.0 +module load hmpi/2.3.0 +export CC=clang CXX=clang++ FC=flang + +[APP] +app_name = nwchem +build_dir = ${JARVIS_ROOT} +binary_dir = ./software/apps/bisheng/nwchem/6.8.1 +case_dir = + +[BUILD] +cd ${JARVIS_TMP} +tar -xvf ${JARVIS_DOWNLOAD}/nwchem-6.8.1-release.tar.gz +cd nwchem-6.8.1-release +cd src/tools +tar -zxvf ${JARVIS_DOWNLOAD}/ga-5.6.5.tar.gz +export NWCHEM_TOP=${JARVIS_TMP}/nwchem-6.8.1-release +export NWCHEM_TARGET=LINUX64 +export NWCHEM_MODULES=all +export USE_MPI=y +export USE_INTERNALBLAS=y +export NWCHEM_LONG_PATHS=Y +cd ${JARVIS_TMP}/nwchem-6.8.1-release/src +make nwchem_config +make FC=flang + +[RUN] +run = +binary = +nodes = 1 +