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https://github.com/nwchemgit/nwchem.git
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sudo tweak for containers
This commit is contained in:
edoapra
parent
26a417127b
commit
8aafe13acd
1 changed files with 29 additions and 24 deletions
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@ -1,4 +1,9 @@
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#!/usr/bin/env bash
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if [[ -z "$APPTAINER_NAME" ]] || [[ -z "$SINGULARITY_NAME" ]] ; then
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MYSUDO=sudo
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else
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MYSUDO=" "
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fi
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if [[ -z "$TRAVIS_BUILD_DIR" ]] ; then
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TRAVIS_BUILD_DIR=$(pwd)
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fi
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@ -61,20 +66,20 @@ echo DISTR is "$DISTR"
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curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".dmg
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echo "installing BaseKit"
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hdiutil attach "$base".dmg -mountpoint ~/mntdmg -nobrowse
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sudo ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s --action install \
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$MYSUDO ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s --action install \
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--components intel.oneapi.mac.mkl.devel --install-dir $IONEAPI_ROOT --eula accept
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hdiutil detach ~/mntdmg
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#fix slow ifort https://community.intel.com/t5/Intel-oneAPI-HPC-Toolkit/slow-execution-of-ifort-icpc-on-MacOSX-catalina/m-p/1203190
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#
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echo "installing HPCKit"
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hdiutil attach "$hpc".dmg -mountpoint ~/mntdmg -nobrowse
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sudo ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s --eula accept \
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$MYSUDO ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s --eula accept \
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--action install --components default --install-dir $IONEAPI_ROOT
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hdiutil detach ~/mntdmg
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$TRAVIS_BUILD_DIR/travis/fix_xcodebuild.sh
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sudo cp xcodebuild "$IONEAPI_ROOT"/compiler/latest/mac/bin/intel64/.
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$MYSUDO cp xcodebuild "$IONEAPI_ROOT"/compiler/latest/mac/bin/intel64/.
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ls -lrta $IONEAPI_ROOT ||true
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sudo rm -rf "$IONEAPI_ROOT"/intelpython "$IONEAPI_ROOT"/dal "$IONEAPI_ROOT"/advisor \
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$MYSUDO rm -rf "$IONEAPI_ROOT"/intelpython "$IONEAPI_ROOT"/dal "$IONEAPI_ROOT"/advisor \
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"$IONEAPI_ROOT"/ipp "$IONEAPI_ROOT"/conda_channel "$IONEAPI_ROOT"/dnnl \
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"$IONEAPI_ROOT"/installer "$IONEAPI_ROOT"/vtune_profiler "$IONEAPI_ROOT"/tbb || true
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fi
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@ -105,13 +110,13 @@ if [[ "$os" == "Linux" ]]; then
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rpminst=yum
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fi
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if [[ "$HOSTNAME" != "fedoraqemuwe40672" ]]; then
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sudo $rpminst update; sudo $rpminst -y install perl perl python3-devel time patch cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync
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sudo $rpminst -y install openblas-serial64 || true
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$MYSUDO $rpminst update; $MYSUDO $rpminst -y install perl perl python3-devel time patch cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync
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$MYSUDO $rpminst -y install openblas-serial64 || true
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# module load mpi
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if [[ "$MPI_IMPL" == "openmpi" ]]; then
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sudo $rpminst -y install openmpi-devel
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$MYSUDO $rpminst -y install openmpi-devel
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elif [[ "$MPI_IMPL" == "mpich" ]]; then
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sudo $rpminst -y install mpich mpich-devel
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$MYSUDO $rpminst -y install mpich mpich-devel
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else
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echo ready only for openmpi
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exit 1
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@ -147,11 +152,11 @@ if [[ "$os" == "Linux" ]]; then
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fi
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fi
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if [[ "$GITHUB_WORKFLOW" != "NWChem_CI_selfhosted" ]]; then
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sudo apt-get update
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sudo apt-get -y install software-properties-common
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sudo add-apt-repository universe && sudo apt-get update
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$MYSUDO apt-get update
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$MYSUDO apt-get -y install software-properties-common
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$MYSUDO add-apt-repository universe && $MYSUDO apt-get update
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if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then
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sudo add-apt-repository -y ppa:ubuntu-toolchain-r/test
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$MYSUDO add-apt-repository -y ppa:ubuntu-toolchain-r/test
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pkg_extra+="gcc-11 gfortran-11 g++-11"
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fi
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if [[ "$USE_LIBXC" == "-1" ]]; then
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@ -159,7 +164,7 @@ if [[ "$os" == "Linux" ]]; then
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fi
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echo pkg to install: gfortran python3-dev make perl python3 rsync $mpi_libdev $mpi_bin $pkg_extra
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tries=0 ; until [ "$tries" -ge 10 ] ; do \
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sudo apt-get -y install gfortran python3-dev make perl python3 rsync $mpi_libdev $mpi_bin $pkg_extra \
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$MYSUDO apt-get -y install gfortran python3-dev make perl python3 rsync $mpi_libdev $mpi_bin $pkg_extra \
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&& break ;\
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tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done
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@ -192,7 +197,7 @@ if [[ "$os" == "Linux" ]]; then
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aomp_major=16
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aomp_minor=0-3
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wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
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sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
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$MYSUDO dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
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export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
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export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
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ls -lrt /usr/lib | grep aomp ||true
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@ -213,34 +218,34 @@ if [[ "$os" == "Linux" ]]; then
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which flang
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fi
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if [[ "$FC" == "amdflang" ]]; then
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sudo apt-get install -y wget gnupg2 coreutils dialog tzdata
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$MYSUDO apt-get install -y wget gnupg2 coreutils dialog tzdata
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rocm_version=5.4.3
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wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | sudo apt-key add -
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echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | sudo tee /etc/apt/sources.list.d/rocm.list
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sudo apt-get update -y && sudo apt-get -y install rocm-llvm openmp-extras
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wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | $MYSUDO apt-key add -
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echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | $MYSUDO tee /etc/apt/sources.list.d/rocm.list
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$MYSUDO apt-get update -y && $MYSUDO apt-get -y install rocm-llvm openmp-extras
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export PATH=/opt/rocm/bin:$PATH
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export LD_LIBRARY_PATH=/opt/rocm/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH
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amdflang -v
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amdclang -v
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fi
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if [[ "$FC" == "nvfortran" ]]; then
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sudo apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl
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$MYSUDO apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl
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nv_major=23
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nv_minor=3
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nverdot="$nv_major"."$nv_minor"
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nverdash="$nv_major"-"$nv_minor"
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arch_dpkg=`dpkg --print-architecture`
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echo 'deb [trusted=yes] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | sudo tee /etc/apt/sources.list.d/nvhpc.list
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echo 'deb [trusted=yes] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | $MYSUDO tee /etc/apt/sources.list.d/nvhpc.list
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echo '*** added hpc-sdk source to /etc/aps ***'
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ls -lrt /etc/apt/sources.list.d/ || true
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ls -lrt /etc/apt/sources.list.d/nvhpc.list || true
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sudo cat /etc/apt/sources.list.d/nvhpc.list || true
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sudo apt-get update -y
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$MYSUDO cat /etc/apt/sources.list.d/nvhpc.list || true
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$MYSUDO apt-get update -y
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apt-cache search nvhpc
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sudo apt-get install -y nvhpc-"$nverdash"
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$MYSUDO apt-get install -y nvhpc-"$nverdash"
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export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH
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export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH
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sudo /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x
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$MYSUDO /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x
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export FC=nvfortran
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export CC=gcc
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