mirror of
https://github.com/QuantumPackage/qp2.git
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Merge branch 'master' into features_periodic
This commit is contained in:
commit
cb0a9d2750
76
configure
vendored
76
configure
vendored
@ -1,4 +1,4 @@
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#!/bin/bash
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#!/bin/bash
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#
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# Quantum Package configuration script
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#
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@ -15,13 +15,13 @@ unset CCXX
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export CC=gcc
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# When updating version, update also etc files
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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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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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EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.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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@ -45,7 +45,7 @@ Usage:
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Options:
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-c, --config=<file> Define a COMPILATION configuration file,
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in "${QP_ROOT}/config/".
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in "${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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@ -73,7 +73,7 @@ function execute () {
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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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done
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sleep 1
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echo ""
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printf "\e[0;94m"
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@ -87,7 +87,7 @@ OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving geto
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while true ; do
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case "$1" in
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-c|--config)
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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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@ -96,15 +96,15 @@ while true ; do
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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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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} $2"
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esac
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esac
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shift 2;;
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-h|-help|--help)
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-h|-help|--help)
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help
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exit 0;;
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--) shift ; break ;;
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@ -178,6 +178,19 @@ function find_dir() {
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}
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# Extract EZFIO if needed
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EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
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if [[ ${EZFIO} = $(not_found) ]] ; then
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file ${EZFIO_TGZ}
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rm -rf ezfio
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mv EZFIO ezfio
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EOF
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fi
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if [[ "${PACKAGES}.x" != ".x" ]] ; then
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printf "\e[0;31m"
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echo ""
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@ -224,7 +237,7 @@ EOF
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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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@ -259,7 +272,7 @@ EOF
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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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@ -290,7 +303,7 @@ EOF
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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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@ -303,7 +316,7 @@ EOF
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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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cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
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${QP_ROOT}/bin
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@ -323,13 +336,13 @@ EOF
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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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"${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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| 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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@ -342,18 +355,6 @@ EOF
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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 -f 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} = bse ]] ; then
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@ -362,7 +363,6 @@ EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file bse.tar.gz
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pip install -e basis_set_exchange-*
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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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@ -375,13 +375,13 @@ EOF
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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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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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@ -392,7 +392,7 @@ EOF
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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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tar --gunzip --extract --file resultsFile.tar.gz
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mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
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rm --recursive --force resultsFile-* resultsFile.tar.gz
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EOF
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@ -402,7 +402,7 @@ EOF
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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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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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@ -468,12 +468,6 @@ if [[ ${OCAML} = $(not_found) ]] ; then
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fail
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fi
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EZFIO=$(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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@ -520,15 +514,15 @@ fi
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if [[ -f ${QP_ROOT}/build.ninja ]] ; then
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[[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
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else
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else
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echo ""
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echo "${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 "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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BIN
external/EZFIO.1.6.2.tar.gz
vendored
Normal file
BIN
external/EZFIO.1.6.2.tar.gz
vendored
Normal file
Binary file not shown.
@ -442,7 +442,7 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ]
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
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BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
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&BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ]
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&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ]
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&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]
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