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NWChem/travis/build_env.sh
edoapra 04b4400cda
nvhpc 26.5
2026-06-25 10:20:39 -07:00

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#!/usr/bin/env bash
if [[ -z "$APPTAINER_NAME" ]] || [[ -z "$SINGULARITY_NAME" ]] ; then
MYSUDO=sudo
else
MYSUDO=" "
fi
if [[ -z "$TRAVIS_BUILD_DIR" ]] ; then
TRAVIS_BUILD_DIR=$(pwd)
fi
os=`uname`
dist="ubuntu"
arch=`uname -m`
export MPICH_FC=$FC
export OMPI_FC=$FC
env | grep FC || true
env | grep CC || true
if [[ "$os" == "Darwin" ]]; then
IONEAPI_ROOT=~/apps/oneapi
else
IONEAPI_ROOT=/opt/intel/oneapi
if test -f "/usr/lib/os-release"; then
dist=$(grep ID= /etc/os-release |grep -v VERSION |head -1 |cut -c4-| sed 's/\"//g')
fi
if test -f "/usr/lib/fedora-release"; then
dist="fedora"
fi
if test -f "/usr/lib/centos-release"; then
dist="centos"
fi
if [[ $(grep -c fedora /etc/os-release) > 0 ]]; then
dist="fedora"
fi
echo dist is "$dist"
if [ -z "$DISTR" ] ; then
DISTR=$dist
fi
echo DISTR is "$DISTR"
fi
if [[ "$os" == "Darwin" ]]; then
if [ -z $XCODE_VERSION ]; then
echo XCODE_VERSION is not set
else
echo "XCODE_VERSION is $XCODE_VERSION"
echo " ls -l on App xcode " $(ls -l /Applications|grep -i xcode)
$MYSUDO xcode-select -s /Applications/Xcode_"$XCODE_VERSION".app/Contents/Developer
fi
# HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true
# HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc hwloc gsed grep automake ||true
if [[ "$MPI_IMPL" != "build_mpich" ]]; then
brew list open-mpi >& /dev/null ; myexit=$?
if [[ $myexit == 0 ]]; then HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew unlink -q open-mpi ||true ; fi
brew list mpich >& /dev/null ; myexit=$?
if [[ $myexit == 0 ]]; then HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew unlink -q mpich ||true ; fi
HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall $MPI_IMPL ||true
# HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew link --overwrite $MPI_IMPL ||true
fi
if [ -z "$HOMEBREW_CELLAR" ] ; then
HOMEBREW_CELLAR=/usr/local/Cellar
fi
if [[ "$FC" != "gfortran" ]] && [[ "$FC" == "gfortran*" ]]; then
#install non default gfortran, ie gfortran-9
#get version
mygccver=$(echo "$FC"|cut -d - -f 2)
echo mygccver is "$mygccver"
HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc@"$mygccver" || true
export PATH=$HOMEBREW_CELLAR/../opt/gcc@"$mygccver"/bin:$PATH
echo gfortran is $(gfortran -v)
echo gfortran-"$mygccver" is $(gfortran-"$mygccver" -v)
fi
if [[ "$FC" == "flang" ]]; then
echo installing flang
HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install flang || true
echo flang is $(flang --version)
fi
if [[ "$CC" != gcc ]] && [[ "$CC" == gcc* ]]; then
#install non default gfortran, ie gcc-9
#get version
mygccver=$(echo "$CC"|cut -d - -f 2)
echo mygccver is "$mygccver"
HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc@"$mygccver" || true
export PATH=$HOMEBREW_CELLAR/../opt/gcc@"$mygccver"/bin:$PATH
echo gcc is $(gcc -v)
echo gcc-"$mygccver" is $(gcc-"$mygccver" -v)
fi
#hack to fix Github actions mpif90
gccver=`brew list --versions gcc| head -1 |cut -c 5-`
echo brew gccver is $gccver
ln -sf $HOMEBREW_CELLAR/gcc/$gccver/bin/gfortran-* $HOMEBREW_CELLAR/gcc/$gccver/bin/gfortran || true
ln -sf $HOMEBREW_CELLAR/gcc/$gccver/bin/gfortran-* /usr/local/bin/gfortran || true
# ln -sf /usr/local/bin/$FC /usr/local/bin/gfortran
$FC --version
gfortran --version
echo "Xcode version " $(xcodebuild -version |tail -1)
echo "Clang version " $(clang -v)
if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
if [[ -f "$IONEAPI_ROOT"/setvars.sh ]]; then
echo ' using intel cache installation '
else
mkdir -p ~/mntdmg $IONEAPI_ROOT || true
cd ~/Downloads
dir_base="cd013e6c-49c4-488b-8b86-25df6693a9b7"
dir_hpc="edb4dc2f-266f-47f2-8d56-21bc7764e119"
base="m_BaseKit_p_2023.2.0.49398"
hpc="m_HPCKit_p_2023.2.0.49443"
curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".dmg
curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".dmg
echo "installing BaseKit"
hdiutil attach "$base".dmg -mountpoint ~/mntdmg -nobrowse
$MYSUDO ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s --action install \
--components intel.oneapi.mac.mkl.devel --install-dir $IONEAPI_ROOT --eula accept
hdiutil detach ~/mntdmg
#fix slow ifort https://community.intel.com/t5/Intel-oneAPI-HPC-Toolkit/slow-execution-of-ifort-icpc-on-MacOSX-catalina/m-p/1203190
#
echo "installing HPCKit"
hdiutil attach "$hpc".dmg -mountpoint ~/mntdmg -nobrowse
$MYSUDO ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh -c -s --eula accept \
--action install --components default --install-dir $IONEAPI_ROOT
hdiutil detach ~/mntdmg
$TRAVIS_BUILD_DIR/travis/fix_xcodebuild.sh
$MYSUDO cp xcodebuild "$IONEAPI_ROOT"/compiler/latest/mac/bin/intel64/.
ls -lrta $IONEAPI_ROOT ||true
$MYSUDO rm -rf "$IONEAPI_ROOT"/intelpython "$IONEAPI_ROOT"/dal "$IONEAPI_ROOT"/advisor \
"$IONEAPI_ROOT"/ipp "$IONEAPI_ROOT"/conda_channel "$IONEAPI_ROOT"/dnnl \
"$IONEAPI_ROOT"/installer "$IONEAPI_ROOT"/vtune_profiler "$IONEAPI_ROOT"/tbb || true
fi
source "$IONEAPI_ROOT"/setvars.sh --force || true
export I_MPI_F90="$FC"
ls -lrta $IONEAPI_ROOT ||true
rm -f *dmg || true
"$FC" -V
icc -V
fi
# if [[ "$MPI_IMPL" == "mpich" ]]; then
# # brew install mpich && brew upgrade mpich && brew unlink openmpi && brew unlink mpich && brew link --overwrite mpich ||true
# brew update || true
# brew list open-mpi >& /dev/null ; myexit=$?
# if [[ $myexit == 0 ]]; then brew unlink open-mpi || true ; fi
# brew reinstall --quiet mpich && brew unlink mpich && brew link mpich || true
### brew reinstall --quiet mpich || true
# fi
if [ -z "$HOMEBREW_PREFIX" ] ; then
HOMEBREW_PREFIX=/usr/local
fi
if [[ "$MPI_IMPL" != "build_mpich" ]]; then
#check mpi install
if [[ "$MPI_IMPL" == "mpich" ]]; then
echo 'mpi90 -show' $("$HOMEBREW_PREFIX"/opt/mpich/bin/mpif90 -show)
fi
if [[ "$MPI_IMPL" == "openmpi" ]]; then
echo 'mpif90 -show' $("$HOMEBREW_PREFIX"/opt/open-mpi/bin/mpif90 -show)
fi
fi
if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
brew install openblas
PKG_CONFIG_PATH=$HOMEBREW_PREFIX/opt/openblas/lib/pkgconfig pkg-config --libs openblas
fi
# if [[ "$MPI_IMPL" == "openmpi" ]]; then
# HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install --quiet scalapack
# fi
fi
if [[ "$os" == "Linux" ]]; then
if [[ "$DISTR" == "fedora" ]] || [[ "$DISTR" == "centos" ]] ; then
env
rpminst=dnf
if [[ "$DISTR" == "centos" ]] ; then
rpminst=yum
fi
if [[ "$HOSTNAME" != "fedoraqemuwe40672" ]]; then
$MYSUDO $rpminst update; $MYSUDO $rpminst -y install perl perl python3-devel time patch cmake gcc-gfortran unzip which make tar bzip2 openssh-clients rsync
$MYSUDO $rpminst -y install openblas-serial64 || true
# module load mpi
if [[ "$MPI_IMPL" == "openmpi" ]]; then
$MYSUDO $rpminst -y install openmpi-devel
elif [[ "$MPI_IMPL" == "mpich" ]]; then
$MYSUDO $rpminst -y install mpich mpich-devel
else
echo ready only for openmpi
exit 1
fi
fi
export PATH=/usr/lib64/"$MPI_IMPL"/bin:$PATH
export LD_LIBRARY_PATH=/usr/lib64/"$MPI_IMPL"/lib:$LD_LIBRARY_PATH
which mpif90
mpif90 -show
else
#fix for MPICH on ubuntu 24.04
if [[ "$MPI_IMPL" == "mpich" ]] && [[ "$DISTR" == "ubuntu" ]]; then
ubuntu_v=$(grep VERSION_ID /etc/os-release|cut -d = -f 2 | sed 's/\"//g' )
if [ $ubuntu_v = "24.04" ]; then export MPI_IMPL="build_mpich"; export BUILD_MPICH=1 ; fi
fi
if [[ "$MPI_IMPL" == "openmpi" ]]; then
mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev"
fi
if [[ "$MPI_IMPL" == "mpich" ]]; then
mpi_bin="mpich" ; mpi_libdev="libmpich-dev" scalapack_libdev="libscalapack-mpich-dev"
fi
if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then
export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1
export TERM=dumb
wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | $MYSUDO tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | $MYSUDO tee /etc/apt/sources.list.d/oneAPI.list
$MYSUDO apt-get update
if [[ "$MPI_IMPL" == "intel" ]]; then
mpi_bin="intel-oneapi-mpi" ; mpi_libdev="intel-oneapi-mpi-devel" scalapack_libdev=" "
fi
fi
if [[ "$GITHUB_WORKFLOW" != "NWChem_CI_selfhosted" ]]; then
$MYSUDO apt-get update
$MYSUDO apt-get -y install software-properties-common
$MYSUDO add-apt-repository universe && $MYSUDO apt-get update
if [[ "$FC" == "gfortran-11" ]] || [[ "$CC" == "gcc-11" ]]; then
$MYSUDO add-apt-repository -y ppa:ubuntu-toolchain-r/test
pkg_extra+="gcc-11 gfortran-11 g++-11"
fi
if [[ "$USE_LIBXC" == "-1" ]]; then
pkg_extra+=" libxc-dev"
fi
if [[ "$BUILD_PLUMED" == "1" ]]; then
if [[ "${FC}" == *"-"* ]]; then
gccver=$(echo ${FC} | cut -d - -f 2)
pkg_extra+="gcc-${gccver} libstdc++-${gccver}-dev g++-${gccver}"
fi
fi
echo "BLAS_ENV is" $BLAS_ENV
if [[ "$BLAS_ENV" == lib*openblas* ]]; then
pkg_extra+=" $BLAS_ENV"
fi
echo pkg to install: gfortran make perl sync $mpi_libdev $mpi_bin $pkg_extra
tries=0 ; until [ "$tries" -ge 10 ] ; do \
$MYSUDO apt-get -y install gfortran make perl rsync $mpi_libdev $mpi_bin $pkg_extra \
&& break ;\
tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done
fi
if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then
$MYSUDO apt-get install -y intel-oneapi-compiler-fortran intel-oneapi-mkl intel-oneapi-compiler-dpcpp-cpp libfabric-bin libnuma1
if [[ "$?" != 0 ]]; then
df -h
echo "intel-oneapi-compiler-fortran install failed: exit code " "${?}"
exit 1
fi
source "$IONEAPI_ROOT"/setvars.sh || true
export I_MPI_F90="$FC"
"$FC" -V ; if [[ $? != 0 ]]; then echo "Intel SW install failed"; exit 1; fi
icx -V
$MYSUDO rm -rf $MKLROOT/lib/*sycl* || true
fi
if [[ "$FC" == 'flang-new-'* || "$FC" == 'flang-'?? ]]; then
wget https://apt.llvm.org/llvm.sh
chmod +x llvm.sh
llvm_ver=$(echo "${FC##*-}")
$MYSUDO ./llvm.sh $llvm_ver
$MYSUDO apt-get install -y flang-$llvm_ver
fi
if [[ "$FC" == 'aof' ]]; then
aocc_major=6
aocc_minor=0
aocc_patch=0
aocc_version=${aocc_major}.${aocc_minor}.${aocc_patch}
aocc_dir=aocc-${aocc_major}-${aocc_minor}
aocc_file=aocc-compiler-${aocc_version}
# curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar
tries=0 ; until [ "$tries" -ge 10 ] ; do \
curl -sS -LJO https://download.amd.com/developer/eula/aocc/${aocc_dir}/${aocc_file}.tar \
&& break ; \
tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done
tar xf ${aocc_file}.tar
./${aocc_file}/install.sh
source setenv_AOCC.sh
fi
if [[ "$FC" == "amdflang" ]]; then
$MYSUDO apt-get install -y wget gnupg2 coreutils dialog tzdata
$MYSUDO mkdir --parents --mode=0755 /etc/apt/keyrings
rocm_version=7.2.4
# tries=0 ; until [ "$tries" -ge 10 ] ; do \
# wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key | gpg --dearmor | $MYSUDO tee /etc/apt/keyrings/rocm.gpg > /dev/null \
# && break ; \
# tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done
$MYSUDO gpg --no-tty --keyserver hkp://keyserver.ubuntu.com:80 --recv-keys 9386B48A1A693C5C
$MYSUDO gpg --no-tty --export --armor 9386B48A1A693C5C | $MYSUDO gpg --no-tty --dearmor -o /etc/apt/keyrings/rocm.gpg
echo 'deb [arch=amd64 signed-by=/etc/apt/keyrings/rocm.gpg] https://repo.radeon.com/rocm/apt/'$rocm_version'/ jammy main' | $MYSUDO tee /etc/apt/sources.list.d/rocm.list
tries=0 ; until [ "$tries" -ge 10 ] ; do \
$MYSUDO apt-get update -y && $MYSUDO apt-get -y install rocm-llvm openmp-extras \
&& break ; \
tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done
$MYSUDO update-alternatives --install /opt/rocm rocm /opt/rocm-$rocm_version 100
$MYSUDO update-alternatives --set rocm /opt/rocm-$rocm_version
export PATH=/opt/rocm/bin:$PATH
export LD_LIBRARY_PATH=/opt/rocm/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH
amdflang --version ; if [[ $? != 0 ]]; then echo "amdflang install failed"; exit 1; fi
amdclang --version
fi
if [[ "$FC" == "nvfortran" ]]; then
$MYSUDO apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl
nv_major=26
nv_minor=5
nverdot="$nv_major"."$nv_minor"
nverdash="$nv_major"-"$nv_minor"
arch_dpkg=`dpkg --print-architecture`
curl https://developer.download.nvidia.com/hpc-sdk/ubuntu/DEB-GPG-KEY-NVIDIA-HPC-SDK | $MYSUDO gpg --yes --dearmor -o /usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg
echo 'deb [signed-by=/usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | $MYSUDO tee /etc/apt/sources.list.d/nvhpc.list
echo '*** added hpc-sdk source to /etc/aps ***'
ls -lrt /etc/apt/sources.list.d/ || true
ls -lrt /etc/apt/sources.list.d/nvhpc.list || true
$MYSUDO cat /etc/apt/sources.list.d/nvhpc.list || true
$MYSUDO apt-get update -y
apt-cache search nvhpc
tries=0 ; until [ "$tries" -ge 10 ] ; do \
$MYSUDO apt-get install -y nvhpc-"$nverdash" \
&& break ; \
tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done
export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH
export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH
$MYSUDO /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x
#clean stuff we do not use
$MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/profilers
$MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/comm_libs
$MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/math_libs
$MYSUDO ln -sf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot" /opt/nvidia/hpc_sdk/Linux_"$arch"/latest
ls -lrt /opt/nvidia/hpc_sdk/Linux_"$arch"/latest/
export FC=nvfortran
export CC=gcc
nvfortran -V ;if [[ $? != 0 ]]; then echo "nvfortran install failed"; exit 1; fi
which nvfortran
fi
fi
# check for mpif90 command and exit if not present
if [[ "$MPI_IMPL" != "build_mpich" ]]; then
if [[ ! $(command -v mpif90) ]]; then echo "mpif90 not present"; exit 1; fi
echo "mpif90 -show output is " `mpif90 -show` || true
echo "which mpif90 output is " `which mpif90` || true
fi
# try to use ubuntu flaky GA pkg
if [[ "$ARMCI_NETWORK" == "GA_DEBIAN" ]]; then
$MYSUDO apt-get install -y libglobalarrays-dev libarmci-mpi-dev
# # hack
# $MYSUDO ln -sf /usr/lib/x86_64-linux-gnu/libarmci.a /usr/lib/x86_64-linux-gnu/libarmci-openmpi.a
# export EXTERNAL_GA_PATH=/usr/lib/x86_64-linux-gnu/ga/openmpi
# export EXTERNAL_GA_PATH=/usr
# export EXTERNAL_ARMCI_PATH=/usr
# unset ARMCI_NETWORK
fi
fi
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