mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-25 13:03:28 +01:00
Merge branch 'master' into features_spack
This commit is contained in:
commit
a05ee8f97a
35
configure
vendored
35
configure
vendored
@ -11,13 +11,13 @@ echo "QP_ROOT="$QP_ROOT
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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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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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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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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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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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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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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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IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
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@ -174,6 +174,19 @@ function find_dir() {
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}
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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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if [[ "${PACKAGES}.x" != ".x" ]] ; then
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printf "\e[0;31m"
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printf "\e[0;31m"
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echo ""
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echo ""
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@ -341,18 +354,6 @@ EOF
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fi
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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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elif [[ ${PACKAGE} = bse ]] ; then
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download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
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download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
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@ -466,12 +467,6 @@ if [[ ${OCAML} = $(not_found) ]] ; then
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fail
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fail
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fi
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fi
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EZFIO=$(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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ZLIB=$(find_lib -lz)
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if [[ ${ZLIB} = $(not_found) ]] ; then
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if [[ ${ZLIB} = $(not_found) ]] ; then
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error "Zlib (zlib) is not installed."
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error "Zlib (zlib) is not installed."
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BIN
external/EZFIO.1.6.2.tar.gz
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Normal file
BIN
external/EZFIO.1.6.2.tar.gz
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Normal file
Binary file not shown.
@ -424,7 +424,7 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ]
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enddo
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enddo
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END_PROVIDER
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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 [ 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, (N_occ_pattern) ]
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&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]
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&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]
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