mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 20:53:54 +01:00
Anthony Scemama
cebc19a601
* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path
511 lines
15 KiB
Bash
Executable File
511 lines
15 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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TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
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eval set -- "$TEMP"
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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echo "QP_ROOT="$QP_ROOT
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# When updating version, update also etc files
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BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
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BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
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DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
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EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.4.0/EZFIO-v1.4.0.tar.gz"
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F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
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GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
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IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
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LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
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NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
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OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
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RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz"
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ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
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ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
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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 $0) -c <file> | --config=<file>
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$(basename $0) -h | --help
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$(basename $0) -i <package> | --install=<package>
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Options:
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-c, --config=<file> Define a COMPILATION configuration file,
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in "${QP_ROOT}/config/".
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-h, --help Print the HELP message
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-i, --install=<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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OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib.v0.11.0 ppx_sexp_conv ppx_deriving getopt"
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while true ; do
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case "$1" in
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-c|--config)
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case "$2" in
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"") help ; break;;
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*) if [[ -f $2 ]] ; then
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CONFIG="$2"
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else
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error "error: configuration file $2 not found."
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exit 1
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fi
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esac
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shift 2;;
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-i|--install)
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case "$2" in
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"") help ; break;;
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*) PACKAGES="${PACKAGE} $2"
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esac
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shift 2;;
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-h|-help|--help)
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help
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exit 0;;
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--) shift ; break ;;
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*)
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error $(basename $0)": unknown option $1, try --help"
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exit 2;;
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esac
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done
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# Trim leading and trailing spaces
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PACKAGES=$(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 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 1
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}
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function download() {
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echo "Downloading $1"
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echo ""
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printf "\e[0;34m"
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wget --no-check-certificate $1 --output-document=$2 || error "Unable to download $1"
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printf "\e[m"
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echo "Saved dowloaded file as $2"
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echo ""
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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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python2 -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 "$1"
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else
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not_found
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fi
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}
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if [[ "${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 irpf90 zeromq f77zmq gmp libcap bwrap ocaml ezfio docopt resultsFile bats"
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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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download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
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execute << EOF
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rm -f "\${QP_ROOT}"/bin/ninja
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unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
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EOF
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elif [[ ${PACKAGE} = gmp ]] ; then
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download ${GMP_URL} "${QP_ROOT}"/external/gmp.tar.bz2
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --bzip2 --extract --file gmp.tar.bz2
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rm gmp.tar.bz2
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cd gmp*
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./configure --prefix=$QP_ROOT && make -j 8
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make install
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EOF
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elif [[ ${PACKAGE} = libcap ]] ; then
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download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file libcap.tar.gz
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rm libcap.tar.gz
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cd libcap-*/libcap
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prefix=$QP_ROOT make install
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EOF
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elif [[ ${PACKAGE} = bwrap ]] ; then
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download ${BUBBLE_URL} "${QP_ROOT}"/external/bwrap.tar.xz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --xz --extract --file bwrap.tar.xz
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rm bwrap.tar.xz
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cd bubblewrap*
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./configure --prefix=$QP_ROOT && make -j 8
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make install-exec-am
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EOF
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elif [[ ${PACKAGE} = irpf90 ]] ; then
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# When changing version of irpf90, don't forget to update etc/irpf90.rc
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download ${IRPF90_URL} "${QP_ROOT}"/external/irpf90.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file irpf90.tar.gz
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rm irpf90.tar.gz
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cd irpf90-*
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make
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EOF
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elif [[ ${PACKAGE} = zeromq ]] ; then
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download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file zeromq.tar.gz
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rm zeromq.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
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make install
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EOF
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elif [[ ${PACKAGE} = f77zmq ]] ; then
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download ${F77ZMQ_URL} "${QP_ROOT}"/external/f77_zmq.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file f77_zmq.tar.gz
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rm f77_zmq.tar.gz
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cd f77_zmq-*
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export ZMQ_H="\$QP_ROOT"/include/zmq.h
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make
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cp libf77zmq.a "\${QP_ROOT}"/lib
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cp libf77zmq.so "\${QP_ROOT}"/lib
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cp f77_zmq_free.h "\${QP_ROOT}"/include
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EOF
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elif [[ ${PACKAGE} = ocaml ]] ; then
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download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
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if [[ -n ${TRAVIS} ]] ; then
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# Special commands for Travis CI
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chmod +x "${QP_ROOT}"/external/opam_installer.sh
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rm --force ${QP_ROOT}/bin/opam
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if [[ -n ${NO_CACHE} ]] ; then
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rm -rf ${HOME}/.opam
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fi
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export OPAMROOT=${HOME}/.opam
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cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
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${QP_ROOT}/bin
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EOF
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rm ${QP_ROOT}/external/opam_installer.sh
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# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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#
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# opam switch create ocaml-base-compiler.4.07.1
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opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
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eval $(opam env)
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opam install -y ${OCAML_PACKAGES} || exit 1
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else
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# Conventional commands
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execute << EOF
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chmod +x "${QP_ROOT}"/external/opam_installer.sh
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"${QP_ROOT}"/external/opam_installer.sh --no-backup
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EOF
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execute << EOF
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rm --force ${QP_ROOT}/bin/opam
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export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
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echo ${QP_ROOT}/bin \
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| sh ${QP_ROOT}/external/opam_installer.sh
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EOF
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rm ${QP_ROOT}/external/opam_installer.sh
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# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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# opam switch create ocaml-base-compiler.4.07.1 || exit 1
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opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
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eval $(opam env)
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execute << EOF
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opam install -y \${OCAML_PACKAGES} || exit 1
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EOF
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fi
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elif [[ ${PACKAGE} = ezfio ]] ; then
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download ${EZFIO_URL} "${QP_ROOT}"/external/ezfio.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file ezfio.tar.gz
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rm -rf ezfio
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mv EZFIO-* ezfio
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EOF
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elif [[ ${PACKAGE} = zlib ]] ; then
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download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file zlib.tar.gz
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rm zlib.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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download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file docopt.tar.gz
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mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
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rm --recursive --force -- docopt-*/ docopt.tar.gz
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EOF
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elif [[ ${PACKAGE} = resultsFile ]] ; then
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download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file resultsFile.tar.gz
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mv resultsFile-master/resultsFile "\${QP_ROOT}/external/Python/"
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rm --recursive --force resultsFile-master resultsFile.tar.gz
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EOF
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elif [[ ${PACKAGE} = bats ]] ; then
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download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar -zxf bats.tar.gz
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( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
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rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz
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EOF
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fi
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done
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source quantum_package.rc
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NINJA=$(find_exe ninja)
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if [[ ${NINJA} = $(not_found) ]] ; then
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error "Ninja (ninja) is not installed."
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fail
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fi
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IRPF90=$(find_exe irpf90)
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if [[ ${IRPF90} = $(not_found) ]] ; then
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error "IRPf90 (irpf90) is not installed."
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fail
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fi
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ZEROMQ=$(find_lib -lzmq)
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if [[ ${ZEROMQ} = $(not_found) ]] ; then
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error "ZeroMQ (zeromq) is not installed."
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fail
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fi
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F77ZMQ=$(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} = $(not_found) ]] ; then
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error "GMP (gmp) is not installed."
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fail
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fi
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LIBCAP=$(find_lib -lcap)
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if [[ ${LIBCAP} = $(not_found) ]] ; then
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error "Libcap (libcap) is not installed."
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fail
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fi
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BWRAP=$(find_exe bwrap)
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if [[ ${BWRAP} = $(not_found) ]] ; then
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error "Bubblewrap (bwrap) is not installed."
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fail
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fi
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OPAM=$(find_exe opam)
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if [[ ${OPAM} = $(not_found) ]] ; then
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error "OPAM (ocaml) package manager is not installed."
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fail
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fi
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OCAML=$(find_exe ocaml)
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if [[ ${OCAML} = $(not_found) ]] ; then
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error "OCaml (ocaml) compiler is not installed."
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fail
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fi
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EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
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if [[ ${EZFIO} = $(not_found) ]] ; then
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error "EZFIO (ezfio) is not installed."
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fail
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fi
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ZLIB=$(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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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 --help for more details."
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echo ""
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fi
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exit 0
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