mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
450 lines
12 KiB
Bash
Executable File
450 lines
12 KiB
Bash
Executable File
#!/bin/bash
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#
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# Quantum Package configuration script
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#
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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echo "QP_ROOT="$QP_ROOT
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unset CC
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unset CCXX
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TREXIO_VERSION=2.3.2
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# Force GCC instead of ICC for dependencies
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export CC=gcc
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# Download submodules
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git submodule init
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git submodule update
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# Update ARM or x86 dependencies
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ARCHITECTURE=$(uname -m)
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cd ${QP_ROOT}/external/qp2-dependencies
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git checkout master
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git pull
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echo "Architecture: $ARCHITECTURE"
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cd ${QP_ROOT}
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function help()
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{
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cat <<EOF
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Quantum Package configuration script.
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Usage:
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$(basename $0) -c <file>
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$(basename $0) -h
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$(basename $0) -i <package>
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Options:
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-c <file> Define a COMPILATION configuration file,
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in "${QP_ROOT}/config/".
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-h Print the HELP message
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-i <package> INSTALL <package>. Use at your OWN RISK:
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no support will be provided for the installation of
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dependencies.
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Example:
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./$(basename $0) -c config/gfortran.cfg
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Note:
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Users are encouraged to create their own configuration files instead of
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modifying the existing ones.
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EOF
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exit
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}
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function error() {
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>&2 echo "$(basename $0): $@"
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exit 2
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}
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function execute () {
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local _command
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echo "Executing:"
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while read -r line; do
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echo " " $line
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_command+="${line} ;"
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done
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sleep 1
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echo ""
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printf "\e[0;94m"
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( eval "set -x ; $_command set +x" ) || exit -1
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printf "\e[m"
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echo ""
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}
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PACKAGES=""
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while getopts "d:c:i:h" c ; do
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case "$c" in
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c)
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case "$OPTARG" in
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"") help ; break;;
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*) if [[ -f $OPTARG ]] ; then
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CONFIG="$OPTARG"
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else
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error "error: configuration file $OPTARG not found."
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exit 1
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fi
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esac;;
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i)
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case "$OPTARG" in
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"") help ; break;;
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*) PACKAGES="${PACKAGE} $OPTARG"
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esac;;
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h)
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help
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exit 0;;
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*)
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error $(basename $0)": unknown option $c, try -h for help"
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exit 2;;
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esac
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done
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# Trim leading and trailing spaces
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PACKAGES=$(echo $PACKAGES | xargs)
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echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
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source ${QP_ROOT}/quantum_package.rc
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function fail() {
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echo "You can try to install it using the -i option."
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echo "Please refer to INSTALL.rst to install the missing dependencies."
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exit -1
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}
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function success() {
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echo ""
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echo "Configuration successful."
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exit 0
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}
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function not_found() {
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echo 'not_found'
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}
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function find_exe() {
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which $1 2> /dev/null || not_found
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}
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function find_python_lib() {
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python3 -c "import $1" &> /dev/null && echo "$1" || not_found
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}
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function find_lib() {
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echo "int main() { return 0; }" > "${QP_ROOT}"/external/tmp.c
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gcc $@ "${QP_ROOT}"/external/tmp.c -o "${QP_ROOT}"/external/tmp.exe 2> /dev/null
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if [[ -x "${QP_ROOT}"/external/tmp.exe ]] ; then
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rm "${QP_ROOT}"/external/tmp.exe "${QP_ROOT}"/external/tmp.c
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echo "$lib"
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else
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rm "${QP_ROOT}"/external/tmp.c
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not_found
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fi
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}
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function find_dir() {
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if [[ -d $1 ]] ; then
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echo "$1"
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else
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not_found
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fi
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}
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# Make program believe stdin is a tty
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function faketty() {
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script -qfc "$(printf "%q " "$@")" /dev/null
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}
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# Install IRPF90 if needed
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IRPF90=$(find_exe irpf90)
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if [[ ${IRPF90} = $(not_found) ]] ; then
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make -C ${QP_ROOT}/external/irpf90
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fi
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if [[ "${PACKAGES}.x" != ".x" ]] ; then
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printf "\e[0;31m"
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echo ""
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echo "#########################################################"
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echo "# #"
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echo "# Automatic installation of dependencies #"
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echo "# #"
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echo "# USE AT YOUR OWN RISK : #"
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echo "# No support will be provided by the quantum package #"
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echo "# developers for the installation of external software. #"
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echo "# #"
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echo "# You may refer to the INSTALL.rst file for help. #"
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echo "# #"
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echo "#########################################################"
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printf "\e[m"
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echo ""
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sleep 1
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fi
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if [[ ${PACKAGES} = all ]] ; then
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PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
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fi
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for PACKAGE in ${PACKAGES} ; do
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if [[ ${PACKAGE} = ninja ]] ; then
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execute << EOF
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rm -f "\${QP_ROOT}"/bin/ninja
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tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
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mv ninja "\${QP_ROOT}"/bin/
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EOF
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elif [[ ${PACKAGE} = trexio-nohdf5 ]] ; then
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VERSION=$TREXIO_VERSION
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execute << EOF
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cd "\${QP_ROOT}"/external
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wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
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tar -zxf trexio-${VERSION}.tar.gz
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cd trexio-${VERSION}
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./configure --prefix=\${QP_ROOT} --without-hdf5
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make -j 8 && make -j 8 check && make -j 8 install
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tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
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mv ninja "\${QP_ROOT}"/bin/
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EOF
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elif [[ ${PACKAGE} = trexio ]] ; then
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VERSION=$TREXIO_VERSION
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execute << EOF
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cd "\${QP_ROOT}"/external
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wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
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tar -zxf trexio-${VERSION}.tar.gz
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cd trexio-${VERSION}
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./configure --prefix=\${QP_ROOT}
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make -j 8 && make -j 8 check && make -j 8 install
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EOF
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elif [[ ${PACKAGE} = gmp ]] ; then
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --bzip2 --extract --file qp2-dependencies/gmp-6.1.2.tar.bz2
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cd gmp-6.1.2
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./configure --prefix=$QP_ROOT && make -j 8
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make -j 8 install
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EOF
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elif [[ ${PACKAGE} = zeromq ]] ; then
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execute << EOF
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export CC=gcc
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export CXX=g++
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
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cd zeromq-*
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./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
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make -j 8
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make install
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EOF
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elif [[ ${PACKAGE} = f77zmq ]] ; then
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.?.tar.gz
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cd f77-zmq-*
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./configure --prefix=\$QP_ROOT
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export ZMQ_H="\$QP_ROOT"/include/zmq.h
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make && make check && make install
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EOF
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elif [[ ${PACKAGE} = ocaml ]] ; then
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execute <<EOF
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source "${QP_ROOT}"/quantum_package.rc
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rm -rf "${QP_ROOT}"/external/opampack
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cd "${QP_ROOT}"/external/
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tar --gunzip --extract --file qp2-dependencies/${ARCHITECTURE}/opampack.tar.gz
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cd "${QP_ROOT}"/external/opampack
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./install.sh
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export OPAMROOT="${QP_ROOT}"/external/opampack/opamroot
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eval \$("${QP_ROOT}"/external/opampack/opam env)
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EOF
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elif [[ ${PACKAGE} = bse ]] ; then
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file qp2-dependencies/bse-v0.8.11.tar.gz
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python3 -m pip install -e basis_set_exchange-*
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EOF
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elif [[ ${PACKAGE} = zlib ]] ; then
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file qp2-dependencies/zlib-1.2.11.tar.gz
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cd zlib-*/
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./configure --prefix=${QP_ROOT} && \
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make && make install
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EOF
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elif [[ ${PACKAGE} = docopt ]] ; then
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file qp2-dependencies/docopt-0.6.2.tar.gz
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mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
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EOF
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elif [[ ${PACKAGE} = resultsFile ]] ; then
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz
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mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
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EOF
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elif [[ ${PACKAGE} = bats ]] ; then
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar -zxf qp2-dependencies/bats-v1.7.0.tar.gz
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( cd bats-core-1.7.0/ ; ./install.sh \${QP_ROOT})
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EOF
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else
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error "${PACKAGE} unknown."
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fail
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fi
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done
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source ${QP_ROOT}/quantum_package.rc
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NINJA=$(find_exe ninja)
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if [[ ${NINJA} = $(not_found) ]] ; then
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error "Ninja (ninja) is not installed."
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fail
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fi
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ZEROMQ=$(find_lib -lzmq)
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if [[ ${ZEROMQ} = $(not_found) ]] ; then
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MAKE=$(find_exe make)
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if [[ ${MAKE} = $(not_found) ]] ; then
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error "make is not installed."
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fail
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fi
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M4=$(find_exe autoreconf)
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if [[ ${M4} = $(not_found) ]] ; then
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error "autoreconf is not installed."
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fail
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fi
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M4=$(find_exe m4)
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if [[ ${M4} = $(not_found) ]] ; then
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error "m4 preprocesssor is not installed."
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fail
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fi
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error "ZeroMQ (zeromq) is not installed."
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fail
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fi
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TREXIO=$(find_lib -ltrexio)
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if [[ ${TREXIO} = $(not_found) ]] ; then
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error "TREXIO (trexio,trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
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fail
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fi
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F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
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if [[ ${F77ZMQ} = $(not_found) ]] ; then
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error "Fortran binding of ZeroMQ (f77zmq) is not installed."
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fail
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fi
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GMP=$(find_lib -lgmp)
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if [[ ${ZLIB} = $(not_found) ]] ; then
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error "GMP (gmp) is not installed."
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fail
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fi
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OCAML=$(find_exe ocamlc)
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if [[ ${OCAML} = $(not_found) ]] ; then
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error "OCaml (ocaml) compiler is not installed."
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fail
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fi
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ZLIB=$(find_lib -lz)
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if [[ ${ZLIB} = $(not_found) ]] ; then
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error "Zlib (zlib) is not installed."
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fail
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fi
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DOCOPT=$(find_python_lib docopt)
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if [[ ${DOCOPT} = $(not_found) ]] ; then
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error "docopt (docopt) is not installed."
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fail
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fi
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RESULTSFILE=$(find_python_lib resultsFile)
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if [[ ${RESULTSFILE} = $(not_found) ]] ; then
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error "resultsFile (resultsFile) is not installed."
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fail
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fi
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printf "\e[0;34m"
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echo " ___________________________ "
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echo "< All dependencies installed. >"
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echo " --------------------------- "
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echo " \ ^__^ "
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echo " \ (oo)\_______ "
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echo " (__)\ )\/\. "
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echo " ||----w | "
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echo " || || "
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echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
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echo ""
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echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
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echo ""
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echo " ./configure -i bse"
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echo ""
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echo "This will enable the usage of qp_basis to install extra basis sets."
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echo ""
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echo ""
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printf "\e[m\n"
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if [[ -n $CONFIG ]] ; then
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"${QP_ROOT}"/scripts/compilation/qp_create_ninja create --development "${CONFIG}"
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fi
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if [[ -f ${QP_ROOT}/build.ninja ]] ; then
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[[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
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else
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echo ""
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echo "${QP_ROOT}/build.ninja does not exist,"
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echo "you need to specify the COMPILATION configuration file."
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echo "See ./configure -h for more details."
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echo ""
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fi
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exit 0
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