mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-25 13:03:28 +01:00
Rewrote configure
This commit is contained in:
parent
94bd90462e
commit
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569
configure
vendored
569
configure
vendored
@ -3,30 +3,66 @@
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# Quantum Package configuration script
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# Quantum Package configuration script
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#
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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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# Check if spack is installed. If not, donwload it in external.
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# /!\ When updating version, update also etc files
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EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
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EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
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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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BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
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# --------- Functions ----------------------------------------------------------------
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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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function not_found() {
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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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echo 'not_found'
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NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
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}
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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/v1.0/resultsFile-v1.0.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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function find_exe() {
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ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
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command -v $1 2> /dev/null || not_found
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}
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function find_python2_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_python3_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 "$1"
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else
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not_found
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fi
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}
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function fail() {
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echo ""
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echo "Configuration failed"
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exit 1
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}
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function success() {
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echo ""
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echo "Configuration successful"
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exit 0
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}
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function help()
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function help()
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@ -37,15 +73,11 @@ Quantum Package configuration script.
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Usage:
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Usage:
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$(basename $0) -c <file> | --config=<file>
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$(basename $0) -c <file> | --config=<file>
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$(basename $0) -h | --help
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$(basename $0) -h | --help
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$(basename $0) -i <package> | --install=<package>
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Options:
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Options:
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-c, --config=<file> Define a COMPILATION configuration file,
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-c, --config=<file> Define a COMPILATION configuration file,
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in "${QP_ROOT}/config/".
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in "${QP_ROOT}/config/".
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-h, --help Print the HELP message
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-h, --help Print the HELP message
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-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
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no support will be provided for the installation of
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dependencies.
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Example:
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Example:
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./$(basename $0) -c config/gfortran.cfg
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./$(basename $0) -c config/gfortran.cfg
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@ -58,11 +90,13 @@ EOF
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exit
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exit
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}
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}
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function error() {
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function failwith() {
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>&2 echo "$(basename $0): $@"
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>&2 echo "$(basename $0): $@"
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exit 2
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fail
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}
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}
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function execute () {
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function execute () {
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local _command
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local _command
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echo "Executing:"
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echo "Executing:"
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@ -78,8 +112,24 @@ function execute () {
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echo ""
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echo ""
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}
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}
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PACKAGES=""
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OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
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function check_if_git_is_installed() {
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if [[ $(find_exe git) == "no" ]] ; then
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failwith "git command not found"
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fi
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}
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function set_qp_root() {
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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echo "QP_ROOT="${QP_ROOT}
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echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
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}
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function parse_command_line() {
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TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
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eval set -- "$TEMP"
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while true ; do
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while true ; do
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case "$1" in
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case "$1" in
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@ -89,382 +139,154 @@ while true ; do
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*) if [[ -f $2 ]] ; then
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*) if [[ -f $2 ]] ; then
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CONFIG="$2"
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CONFIG="$2"
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else
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else
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error "error: configuration file $2 not found."
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failwith "Configuration file $2 not found."
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exit 1
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fi
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fi
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esac
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esac
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shift 2;;
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shift 2;;
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-i|--install)
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case "$2" in
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"") help ; break;;
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*) PACKAGES="${PACKAGES} $2"
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esac
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shift 2;;
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-h|-help|--help)
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-h|-help|--help)
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help
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help
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exit 0;;
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exit 0;;
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--) shift ; break ;;
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--) shift ; break ;;
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*)
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*)
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error $(basename $0)": unknown option $1, try --help"
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failwith "Unknown option $1, try --help"
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exit 2;;
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exit 2;;
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esac
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esac
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done
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done
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# Trim leading and trailing spaces
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PACKAGES=$(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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}
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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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function update_submodules() {
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echo "Downloading $1"
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if [[ $(find_dir "${QP_ROOT}"/external/spack/bin) = $(not_found) ]] ; then
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echo ""
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check_if_git_is_installed
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printf "\e[0;34m"
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git submodule update --init --recursive
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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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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 "$1"
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else
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not_found
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fi
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}
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# Extract EZFIO if needed
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# Extract EZFIO if needed
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EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
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EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
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if [[ ${EZFIO} = $(not_found) ]] ; then
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if [[ ${EZFIO} = $(not_found) ]] ; then
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execute << EOF
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cd "${QP_ROOT}"/external || failwith "Unable to extract EZFIO"
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file ${EZFIO_TGZ}
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tar --gunzip --extract --file ${EZFIO_TGZ}
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rm -rf ezfio
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rm -rf ezfio
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mv EZFIO ezfio
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mv EZFIO ezfio
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EOF
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fi
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fi
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}
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function source_spack() {
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source ${QP_ROOT}/external/spack/share/spack/setup-env.sh
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}
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if [[ "${PACKAGES}.x" != ".x" ]] ; then
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printf "\e[0;31m"
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function install_exe() {
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echo ""
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NAME=$1
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echo "#########################################################"
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shift
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echo "# #"
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if [[ $(find_exe $@) = $(not_found) ]] ; then
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echo "# Automatic installation of dependencies #"
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# spack add $NAME
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echo "# #"
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SPACK_LINE+="^$NAME"
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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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fi
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}
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if [[ ${PACKAGES} = all ]] ; then
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PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp bwrap opam opam_packages ezfio docopt resultsFile bats"
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function install_lib() {
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NAME=$1
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shift
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if [[ $(find_lib $@) = $(not_found) ]] ; then
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# spack add $NAME
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SPACK_LINE+="^$NAME"
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fi
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fi
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}
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for PACKAGE in ${PACKAGES} ; do
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function install_python_lib() {
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NAME=$1
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if [[ ${PACKAGE} = ninja ]] ; then
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shift
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if [[ $(find_python2_lib $@) = $(not_found) ]] ; then
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download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
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# spack add $NAME
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execute << EOF
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SPACK_LINE+="^$NAME"
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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} = 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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||||||
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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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|
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||||||
|
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elif [[ ${PACKAGE} = zeromq ]] ; then
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|
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download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
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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 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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|
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elif [[ ${PACKAGE} = f77zmq ]] ; then
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|
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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 || ${PACKAGE} = opam ]] ; then
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||||||
|
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||||||
download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
|
|
||||||
|
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||||||
if [[ -n ${TRAVIS} ]] ; then
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||||||
# Special commands for Travis CI
|
|
||||||
chmod +x "${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 ${HOME}/.opam
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|
||||||
fi
|
fi
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||||||
export OPAMROOT=${HOME}/.opam
|
}
|
||||||
cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
|
|
||||||
${QP_ROOT}/bin
|
function install_spack_packages() {
|
||||||
|
spack env deactivate
|
||||||
|
spack env create qp || :
|
||||||
|
spack env activate qp
|
||||||
|
SPACK_LINE="py-pip^python@2.7:2.7.999"
|
||||||
|
# spack add py-pip^python@2.7:2.7.999
|
||||||
|
install_exe bats bats
|
||||||
|
install_exe ninja ninja
|
||||||
|
install_lib libzmq~libsodium -lzmq
|
||||||
|
install_lib f77-zmq -lzmq -lf77zmq -lpthread
|
||||||
|
install_lib gmp -lgmp
|
||||||
|
install_lib zlib -lz
|
||||||
|
install_exe opam opam
|
||||||
|
echo $SPACK_LINE
|
||||||
|
spack add $SPACK_LINE
|
||||||
|
spack concretize -f
|
||||||
|
spack install
|
||||||
|
}
|
||||||
|
|
||||||
|
function install_python_packages() {
|
||||||
|
PYTHON_PACKAGES="pip install irpf90 docopt resultsFile"
|
||||||
|
pip install $PYTHON_PACKAGES
|
||||||
|
if [[ $? -ne 0 ]] ; then
|
||||||
|
pip install --user $PYTHON_PACKAGES
|
||||||
|
fi
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
function install_ocaml_packages() {
|
||||||
EOF
|
OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
|
||||||
|
OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
|
||||||
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
|
mkdir -p $OPAMROOT
|
||||||
|
opam init --disable-sandboxing --compiler=4.10.0 --no-setup --root=$OPAMROOT
|
||||||
eval $(opam env)
|
eval $(opam env)
|
||||||
|
opam install -y ${OCAML_PACKAGES}
|
||||||
|
}
|
||||||
|
|
||||||
else
|
|
||||||
# Conventional commands
|
|
||||||
execute << EOF
|
|
||||||
chmod +x "${QP_ROOT}"/external/opam_installer.sh
|
|
||||||
"${QP_ROOT}"/external/opam_installer.sh --no-backup
|
|
||||||
EOF
|
|
||||||
execute << EOF
|
|
||||||
rm --force ${QP_ROOT}/bin/opam
|
|
||||||
export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
|
|
||||||
echo ${QP_ROOT}/bin \
|
|
||||||
| sh ${QP_ROOT}/external/opam_installer.sh
|
|
||||||
EOF
|
|
||||||
rm ${QP_ROOT}/external/opam_installer.sh
|
|
||||||
|
|
||||||
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
|
install_bse() {
|
||||||
eval $(opam env)
|
if [[ $(find_exe pip) ]] ; then
|
||||||
EOF
|
pip install --user basis_set_exchange
|
||||||
fi
|
fi
|
||||||
|
}
|
||||||
|
|
||||||
|
function configure_ninja_build() {
|
||||||
elif [[ ${PACKAGE} = ocaml || ${PACKAGE} = opam_packages ]] ; then
|
if [[ -n $CONFIG ]] ; then
|
||||||
|
"${QP_ROOT}"/scripts/compilation/qp_create_ninja create --development "${CONFIG}"
|
||||||
|
|
||||||
execute << EOF
|
|
||||||
opam install -y \${OCAML_PACKAGES} || exit 1
|
|
||||||
EOF
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = bse ]] ; then
|
|
||||||
|
|
||||||
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
|
|
||||||
execute << EOF
|
|
||||||
cd "\${QP_ROOT}"/external
|
|
||||||
tar --gunzip --extract --file bse.tar.gz
|
|
||||||
pip install -e basis_set_exchange-*
|
|
||||||
EOF
|
|
||||||
elif [[ ${PACKAGE} = zlib ]] ; then
|
|
||||||
|
|
||||||
download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
|
|
||||||
execute << EOF
|
|
||||||
cd "\${QP_ROOT}"/external
|
|
||||||
tar --gunzip --extract --file zlib.tar.gz
|
|
||||||
rm zlib.tar.gz && \
|
|
||||||
cd zlib-*/
|
|
||||||
./configure --prefix=${QP_ROOT} && \
|
|
||||||
make && make install
|
|
||||||
EOF
|
|
||||||
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = docopt ]] ; then
|
|
||||||
|
|
||||||
download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
|
|
||||||
execute << EOF
|
|
||||||
cd "\${QP_ROOT}"/external
|
|
||||||
tar --gunzip --extract --file docopt.tar.gz
|
|
||||||
mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
|
|
||||||
rm --recursive --force -- docopt-*/ docopt.tar.gz
|
|
||||||
EOF
|
|
||||||
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = resultsFile ]] ; then
|
|
||||||
|
|
||||||
download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
|
|
||||||
execute << EOF
|
|
||||||
cd "\${QP_ROOT}"/external
|
|
||||||
tar --gunzip --extract --file resultsFile.tar.gz
|
|
||||||
mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
|
|
||||||
rm --recursive --force resultsFile-* resultsFile.tar.gz
|
|
||||||
EOF
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = bats ]] ; then
|
|
||||||
|
|
||||||
download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
|
|
||||||
execute << EOF
|
|
||||||
cd "\${QP_ROOT}"/external
|
|
||||||
tar -zxf bats.tar.gz
|
|
||||||
( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
|
|
||||||
rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz
|
|
||||||
EOF
|
|
||||||
|
|
||||||
fi
|
fi
|
||||||
|
}
|
||||||
|
|
||||||
|
function set_environment_variables() {
|
||||||
|
FILE=${QP_ROOT}/etc/local.rc
|
||||||
|
if [[ ! -z $QP_MAXMEM ]] ; then
|
||||||
|
echo "export QP_MAXMEM=$QP_MAXMEM" >> $FILE
|
||||||
|
fi
|
||||||
|
if [[ ! -z $QP_NTHREADS_DAVIDSON ]] ; then
|
||||||
|
echo "export QP_NTHREADS_DAVIDSON=$QP_NTHREADS_DAVIDSON" >> $FILE
|
||||||
|
fi
|
||||||
|
if [[ ! -z $QP_NTHREADS_PT2 ]] ; then
|
||||||
|
echo "export QP_NTHREADS_PT2=$QP_NTHREADS_PT2" >> $FILE
|
||||||
|
fi
|
||||||
|
if [[ ! -z $QP_NIC ]] ; then
|
||||||
|
echo "export QP_NIC=$QP_NIC" >> $FILE
|
||||||
|
fi
|
||||||
|
}
|
||||||
|
|
||||||
|
# ------------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
done
|
set_qp_root
|
||||||
|
parse_command_line
|
||||||
|
update_submodules
|
||||||
|
source_spack
|
||||||
|
install_spack_packages
|
||||||
|
install_ocaml_packages
|
||||||
source quantum_package.rc
|
source quantum_package.rc
|
||||||
|
if [[ -n $CONFIG ]] ; then
|
||||||
NINJA=$(find_exe ninja)
|
configure_ninja_build
|
||||||
if [[ ${NINJA} = $(not_found) ]] ; then
|
set_environment_variables
|
||||||
error "Ninja (ninja) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
fi
|
||||||
|
|
||||||
IRPF90=$(find_exe irpf90)
|
|
||||||
if [[ ${IRPF90} = $(not_found) ]] ; then
|
|
||||||
error "IRPf90 (irpf90) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
ZEROMQ=$(find_lib -lzmq)
|
|
||||||
if [[ ${ZEROMQ} = $(not_found) ]] ; then
|
|
||||||
error "ZeroMQ (zeromq) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
|
|
||||||
if [[ ${F77ZMQ} = $(not_found) ]] ; then
|
|
||||||
error "Fortran binding of ZeroMQ (f77zmq) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
GMP=$(find_lib -lgmp)
|
|
||||||
if [[ ${ZLIB} = $(not_found) ]] ; then
|
|
||||||
error "GMP (gmp) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
BWRAP=$(find_exe bwrap)
|
|
||||||
if [[ ${BWRAP} = $(not_found) ]] ; then
|
|
||||||
error "Bubblewrap (bwrap) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
OPAM=$(find_exe opam)
|
|
||||||
if [[ ${OPAM} = $(not_found) ]] ; then
|
|
||||||
error "OPAM (ocaml) package manager is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
OCAML=$(find_exe ocaml)
|
|
||||||
if [[ ${OCAML} = $(not_found) ]] ; then
|
|
||||||
error "OCaml (ocaml) compiler is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
ZLIB=$(find_lib -lz)
|
|
||||||
if [[ ${ZLIB} = $(not_found) ]] ; then
|
|
||||||
error "Zlib (zlib) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
DOCOPT=$(find_python_lib docopt)
|
|
||||||
if [[ ${DOCOPT} = $(not_found) ]] ; then
|
|
||||||
error "docopt (docopt) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
RESULTSFILE=$(find_python_lib resultsFile)
|
|
||||||
if [[ ${RESULTSFILE} = $(not_found) ]] ; then
|
|
||||||
error "resultsFile (resultsFile) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
printf "\e[0;34m"
|
printf "\e[0;34m"
|
||||||
echo " ___________________________ "
|
echo " ___________________________ "
|
||||||
@ -476,33 +298,34 @@ echo " (__)\ )\/\. "
|
|||||||
echo " ||----w | "
|
echo " ||----w | "
|
||||||
echo " || || "
|
echo " || || "
|
||||||
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
|
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
|
||||||
|
if [[ -z ${QP_NIC} ]] ; then
|
||||||
echo ""
|
echo ""
|
||||||
echo "If you have PIP, you can install the Basis Sex Exchange command-line tool:"
|
echo "Now, set edit the $QP_ROOT/etc/local.rc file to"
|
||||||
|
echo "enter the correct network interface to be used for parallel calculations"
|
||||||
|
echo "with the QP_NIC environment variable."
|
||||||
|
fi
|
||||||
|
if [[ $(find_exe bse) = $(not_found) ]] ; then
|
||||||
echo ""
|
echo ""
|
||||||
echo " ./configure -i bse"
|
echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
|
||||||
|
echo ""
|
||||||
|
echo " pip install basis-set-exchange"
|
||||||
echo ""
|
echo ""
|
||||||
echo "This will enable the usage of qp_basis to install extra basis sets."
|
echo "This will enable the usage of qp_basis to install extra basis sets."
|
||||||
echo ""
|
fi
|
||||||
echo ""
|
echo ""
|
||||||
printf "\e[m\n"
|
printf "\e[m\n"
|
||||||
|
|
||||||
|
|
||||||
if [[ -n $CONFIG ]] ; then
|
|
||||||
|
|
||||||
"${QP_ROOT}"/scripts/compilation/qp_create_ninja create --development "${CONFIG}"
|
|
||||||
fi
|
|
||||||
|
|
||||||
if [[ -f ${QP_ROOT}/build.ninja ]] ; then
|
if [[ -f ${QP_ROOT}/build.ninja ]] ; then
|
||||||
[[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
|
[[ -z ${TRAVIS} ]] && echo "You can now run ${QP_ROOT}/bin/qpsh to enter in the QP shell mode :)"
|
||||||
else
|
else
|
||||||
echo ""
|
echo ""
|
||||||
echo "${QP_ROOT}/build.ninja does not exist,"
|
echo "${QP_ROOT}/build.ninja does not exist,"
|
||||||
echo "you need to specify the COMPILATION configuration file."
|
echo "you need to specify the COMPILATION configuration file."
|
||||||
echo "See ./configure --help for more details."
|
echo "See ./configure --help for more detail."
|
||||||
echo ""
|
echo ""
|
||||||
fi
|
fi
|
||||||
|
|
||||||
exit 0
|
exit 0
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user