diff --git a/configure b/configure index a1f91fb1..e2521580 100755 --- a/configure +++ b/configure @@ -1,4 +1,4 @@ -#!/bin/bash +#!/bin/bash # # Quantum Package configuration script # @@ -15,13 +15,13 @@ unset CCXX export CC=gcc -# When updating version, update also etc files +# /!\ When updating version, update also etc files +EZFIO_TGZ="EZFIO.1.6.2.tar.gz" BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz" BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz" DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz" BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz" -EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.tar.gz" F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz" GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2" IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz" @@ -45,7 +45,7 @@ Usage: Options: -c, --config= Define a COMPILATION configuration file, - in "${QP_ROOT}/config/". + in "${QP_ROOT}/config/". -h, --help Print the HELP message -i, --install= INSTALL . Use at your OWN RISK: no support will be provided for the installation of @@ -73,7 +73,7 @@ function execute () { while read -r line; do echo " " $line _command+="${line} ;" - done + done sleep 1 echo "" printf "\e[0;94m" @@ -87,7 +87,7 @@ OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving geto while true ; do case "$1" in - -c|--config) + -c|--config) case "$2" in "") help ; break;; *) if [[ -f $2 ]] ; then @@ -96,15 +96,15 @@ while true ; do error "error: configuration file $2 not found." exit 1 fi - esac + esac shift 2;; -i|--install) case "$2" in "") help ; break;; *) PACKAGES="${PACKAGE} $2" - esac + esac shift 2;; - -h|-help|--help) + -h|-help|--help) help exit 0;; --) shift ; break ;; @@ -178,6 +178,19 @@ function find_dir() { } +# Extract EZFIO if needed +EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio) +if [[ ${EZFIO} = $(not_found) ]] ; then + execute << EOF + cd "\${QP_ROOT}"/external + tar --gunzip --extract --file ${EZFIO_TGZ} + rm -rf ezfio + mv EZFIO ezfio +EOF +fi + + + if [[ "${PACKAGES}.x" != ".x" ]] ; then printf "\e[0;31m" echo "" @@ -224,7 +237,7 @@ EOF ./configure --prefix=$QP_ROOT && make -j 8 make install EOF - + elif [[ ${PACKAGE} = libcap ]] ; then download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz @@ -259,7 +272,7 @@ EOF cd irpf90-* make EOF - + elif [[ ${PACKAGE} = zeromq ]] ; then @@ -290,7 +303,7 @@ EOF cp f77_zmq_free.h "\${QP_ROOT}"/include EOF - + elif [[ ${PACKAGE} = ocaml ]] ; then download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh @@ -303,7 +316,7 @@ EOF rm -rf ${HOME}/.opam fi export OPAMROOT=${HOME}/.opam - cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup + cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup ${QP_ROOT}/bin @@ -323,13 +336,13 @@ EOF # Conventional commands execute << EOF chmod +x "${QP_ROOT}"/external/opam_installer.sh - "${QP_ROOT}"/external/opam_installer.sh --no-backup + "${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 + | sh ${QP_ROOT}/external/opam_installer.sh EOF rm ${QP_ROOT}/external/opam_installer.sh # source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true @@ -342,18 +355,6 @@ EOF EOF fi - - elif [[ ${PACKAGE} = ezfio ]] ; then - - download ${EZFIO_URL} "${QP_ROOT}"/external/ezfio.tar.gz - execute << EOF - cd "\${QP_ROOT}"/external - tar --gunzip --extract --file ezfio.tar.gz - rm -f ezfio.tar.gz - rm -rf ezfio - mv EZFIO-* ezfio -EOF - elif [[ ${PACKAGE} = bse ]] ; then @@ -362,7 +363,6 @@ 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 @@ -375,13 +375,13 @@ EOF 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 + tar --gunzip --extract --file docopt.tar.gz mv docopt-*/docopt.py "\${QP_ROOT}/external/Python" rm --recursive --force -- docopt-*/ docopt.tar.gz EOF @@ -392,7 +392,7 @@ EOF download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz execute << EOF cd "\${QP_ROOT}"/external - tar --gunzip --extract --file resultsFile.tar.gz + tar --gunzip --extract --file resultsFile.tar.gz mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/" rm --recursive --force resultsFile-* resultsFile.tar.gz EOF @@ -402,7 +402,7 @@ EOF download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz execute << EOF cd "\${QP_ROOT}"/external - tar -zxf bats.tar.gz + 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 @@ -468,12 +468,6 @@ if [[ ${OCAML} = $(not_found) ]] ; then fail fi -EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio) -if [[ ${EZFIO} = $(not_found) ]] ; then - error "EZFIO (ezfio) is not installed." - fail -fi - ZLIB=$(find_lib -lz) if [[ ${ZLIB} = $(not_found) ]] ; then error "Zlib (zlib) is not installed." @@ -520,15 +514,15 @@ fi if [[ -f ${QP_ROOT}/build.ninja ]] ; then [[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)" -else +else echo "" echo "${QP_ROOT}/build.ninja does not exist," echo "you need to specify the COMPILATION configuration file." - echo "See ./configure --help for more details." + echo "See ./configure --help for more details." echo "" fi exit 0 - + diff --git a/external/EZFIO.1.6.2.tar.gz b/external/EZFIO.1.6.2.tar.gz new file mode 100644 index 00000000..f364f88f Binary files /dev/null and b/external/EZFIO.1.6.2.tar.gz differ diff --git a/src/determinants/occ_pattern.irp.f b/src/determinants/occ_pattern.irp.f index 8596a3c1..b3bce3f5 100644 --- a/src/determinants/occ_pattern.irp.f +++ b/src/determinants/occ_pattern.irp.f @@ -442,7 +442,7 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ] endif END_PROVIDER - BEGIN_PROVIDER [ double precision, psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ] + BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ] &BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ] &BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ] &BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]