diff --git a/container/nwchem/6.8.1/data.NWchem.armcpu.config.def b/container/nwchem/6.8.1/data.NWchem.armcpu.config.def new file mode 100644 index 0000000000000000000000000000000000000000..193c4999753977b6b5193383c61079185764a6e3 --- /dev/null +++ b/container/nwchem/6.8.1/data.NWchem.armcpu.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/init.sh b/init.sh old mode 100644 new mode 100755 diff --git a/package/bisheng/2.5.0/install.sh b/package/bisheng/2.5.0/install.sh old mode 100644 new mode 100755 diff --git a/package/bisheng/3.1.0/install.sh b/package/bisheng/3.1.0/install.sh old mode 100644 new mode 100755 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 $1 --strip-components=1 diff --git a/package/bisheng/3.2.0/install.sh b/package/bisheng/3.2.0/install.sh old mode 100644 new mode 100755 diff --git a/package/blas/3.8.0/install.sh b/package/blas/3.8.0/install.sh old mode 100644 new mode 100755 diff --git a/package/blitz/1.0.1/install.sh b/package/blitz/1.0.1/install.sh old mode 100644 new mode 100755 diff --git a/package/code_aster/14.6.0/install.sh b/package/code_aster/14.6.0/install.sh old mode 100644 new mode 100755 diff --git a/package/g2clib/1.6.0/clang/install.sh b/package/g2clib/1.6.0/clang/install.sh old mode 100644 new mode 100755 diff --git a/package/glibc/2.28/install.sh b/package/glibc/2.28/install.sh old mode 100644 new mode 100755 diff --git a/package/hmpi/1.3.1/install.sh b/package/hmpi/1.3.1/install.sh old mode 100644 new mode 100755 diff --git a/package/hmpi/2.3.0/install.sh b/package/hmpi/2.3.0/install.sh old mode 100644 new mode 100755 index 477214031028f0a5720d2e8b0cd52b8eec1d6243..5696ee69c59fde823fb34d234e4595d77ff7149b --- a/package/hmpi/2.3.0/install.sh +++ b/package/hmpi/2.3.0/install.sh @@ -11,7 +11,7 @@ rm hucx-v${hmpi_version}-huawei -rf tar xf ${JARVIS_DOWNLOAD}/hucx-${hmpi_version}-huawei.tar.gz cd hucx-v${hmpi_version}-huawei ./autogen.sh -./contrib/configure-opt --prefix=$1/hucx --disable-numa --enable-mt CFLAGS="-Wno-unused-but-set-variable -Wno-error=int-conversion" CXXFLAGS="-Wno-unused-but-set-variable -Wno-error=int-conversion" +./contrib/configure-opt --prefix=$1/hucx --disable-numa --enable-mt CFLAGS="-Wno-unused-but-set-variable -Wno-error=int-conversion" CXXFLAGS="-Wno-unused-but-set-variable -Wno-error=int-conversion" LDFLAGS="-L/usr/lib64 -lbfd" make -j make -j install cd - diff --git a/package/jasper/1.900.2/install.sh b/package/jasper/1.900.2/install.sh old mode 100644 new mode 100755 diff --git a/package/kml/1.6.0/gcc/install.sh b/package/kml/1.6.0/gcc/install.sh old mode 100644 new mode 100755 diff --git a/package/kml/2.1.0/bisheng/install.sh b/package/kml/2.1.0/bisheng/install.sh old mode 100644 new mode 100755 diff --git a/package/kml/2.1.0/gcc/install.sh b/package/kml/2.1.0/gcc/install.sh old mode 100644 new mode 100755 diff --git a/package/kp-hpc/1.0.0/install.sh b/package/kp-hpc/1.0.0/install.sh old mode 100644 new mode 100755 diff --git a/package/libtirpc/1.3.3/install.sh b/package/libtirpc/1.3.3/install.sh old mode 100644 new mode 100755 diff --git a/package/lmbench/3.0/install.sh b/package/lmbench/3.0/install.sh old mode 100644 new mode 100755 diff --git a/package/mpich/4.1.1/install.sh b/package/mpich/4.1.1/install.sh old mode 100644 new mode 100755 diff --git a/package/nco/5.1.4/install.sh b/package/nco/5.1.4/install.sh old mode 100644 new mode 100755 diff --git a/package/netcdf/4.7.4/clang/install.sh b/package/netcdf/4.7.4/clang/install.sh old mode 100644 new mode 100755 diff --git a/package/netcdf/4.8.1/clang/install.sh b/package/netcdf/4.8.1/clang/install.sh old mode 100644 new mode 100755 diff --git a/package/netcdf/meta.sh b/package/netcdf/meta.sh old mode 100644 new mode 100755 diff --git a/package/osu/7.2.0/install.sh b/package/osu/7.2.0/install.sh old mode 100644 new mode 100755 diff --git a/package/pio/2.5.10/install.sh b/package/pio/2.5.10/install.sh old mode 100644 new mode 100755 diff --git a/package/prefetch/1.0/install.sh b/package/prefetch/1.0/install.sh old mode 100644 new mode 100755 diff --git a/package/singularity/meta.sh b/package/singularity/meta.sh old mode 100644 new mode 100755 diff --git a/package/slepc/3.18.1/install.sh b/package/slepc/3.18.1/install.sh old mode 100644 new mode 100755 diff --git a/package/udunits/2.2.28/install.sh b/package/udunits/2.2.28/install.sh old mode 100644 new mode 100755 diff --git a/package/xios/1.0/install.sh b/package/xios/1.0/install.sh old mode 100644 new mode 100755 diff --git a/proxy.sh b/proxy.sh old mode 100644 new mode 100755 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..9cee4f0fe230bda00eb503f73b5aaa9a68db42ca --- /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/bisheng/3.2.0 +module load hmpi/2.3.0 + + +[ENV] +module use ./software/modulefiles +module purge +module load bisheng/3.2.0-mini +module use ./software/moduledeps/bisheng/3.2.0 +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 + diff --git a/test/test-automake.sh b/test/test-automake.sh old mode 100644 new 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