9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-30 10:18:07 +01:00

configure

This commit is contained in:
Anthony Scemama 2021-07-05 16:31:43 +02:00
parent 11f2bd400a
commit 49fc21a9fa
5 changed files with 68 additions and 69 deletions

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@ -83,9 +83,7 @@
- Added LIB file to add extra libs in plugin
- Using Intel IPP for sorting when using Intel compiler
- Removed parallelism in sorting
ao_one_e_integral_zero
banned_excitations
- Compute banned_excitations from exchange integrals to accelerate with local MOs

130
configure vendored
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@ -3,7 +3,7 @@
# Quantum Package configuration script
#
TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
TEMP=$(getopt -o d:c:i:h -l download:,config:,install:,help -n $0 -- "$@") || exit 1
eval set -- "$TEMP"
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
@ -20,11 +20,9 @@ git submodule update
# /!\ When updating version, update also etc files
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"
F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz"
@ -41,6 +39,7 @@ Usage:
$(basename $0) -c <file> | --config=<file>
$(basename $0) -h | --help
$(basename $0) -i <package> | --install=<package>
$(basename $0) -d <package> | --download=<package>
Options:
-c, --config=<file> Define a COMPILATION configuration file,
@ -49,6 +48,9 @@ Options:
-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
no support will be provided for the installation of
dependencies.
-d, --download=<package> DOWNLOAD <package>. Use at your OWN RISK:
no support will be provided for the installation of
dependencies.
Example:
./$(basename $0) -c config/gfortran.cfg
@ -100,6 +102,14 @@ while true ; do
case "$2" in
"") help ; break;;
*) PACKAGES="${PACKAGE} $2"
DO_INSTALL=1
esac
shift 2;;
-d|--download)
case "$2" in
"") help ; break;;
*) PACKAGES="${PACKAGE} $2"
DO_DOWNLOAD=1
esac
shift 2;;
-h|-help|--help)
@ -204,7 +214,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi
if [[ ${PACKAGES} = all ]] ; then
PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml docopt resultsFile bats"
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
fi
@ -212,15 +222,20 @@ for PACKAGE in ${PACKAGES} ; do
if [[ ${PACKAGE} = ninja ]] ; then
if [[ $DO_DOWNLOAD == 1 ]] ; then
download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
fi
if [[ $DO_INSTALL == 1 ]] ; then
execute << EOF
rm -f "\${QP_ROOT}"/bin/ninja
unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
EOF
fi
elif [[ ${PACKAGE} = gmp ]] ; then
if [[ $DO_INSTALL == 1 ]] ; then
execute << EOF
cd "\${QP_ROOT}"/external
tar --bzip2 --extract --file gmp-6.1.2.tar.bz2
@ -228,45 +243,15 @@ EOF
./configure --prefix=$QP_ROOT && make -j 8
make install
EOF
elif [[ ${PACKAGE} = libcap ]] ; then
download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file libcap.tar.gz
rm libcap.tar.gz
cd libcap-*/libcap
prefix=$QP_ROOT make BUILD_GPERF=no install
EOF
elif [[ ${PACKAGE} = bwrap ]] ; then
download ${BUBBLE_URL} "${QP_ROOT}"/external/bwrap.tar.xz
execute << EOF
cd "\${QP_ROOT}"/external
tar --xz --extract --file bwrap.tar.xz
rm bwrap.tar.xz
cd bubblewrap*
./configure --prefix=$QP_ROOT && make -j 8
make install-exec-am
EOF
elif [[ ${PACKAGE} = irpf90 ]] ; then
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file irpf90.tar.gz
rm irpf90.tar.gz
mv irpf90-* irpf90
cd irpf90
make
EOF
fi
elif [[ ${PACKAGE} = zeromq ]] ; then
if [[ $DO_DOWNLOAD == 1 ]] ; then
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
fi
if [[ $DO_INSTALL == 1 ]] ; then
execute << EOF
export CC=gcc
export CXX=g++
@ -278,11 +263,16 @@ EOF
make
make install
EOF
fi
elif [[ ${PACKAGE} = f77zmq ]] ; then
if [[ $DO_DOWNLOAD == 1 ]] ; then
download ${F77ZMQ_URL} "${QP_ROOT}"/external/f77_zmq.tar.gz
fi
if [[ $DO_INSTALL == 1 ]] ; then
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file f77_zmq.tar.gz
@ -294,24 +284,44 @@ EOF
cp libf77zmq.so "\${QP_ROOT}"/lib
cp f77_zmq_free.h "\${QP_ROOT}"/include
EOF
fi
elif [[ ${PACKAGE} = ocaml ]] ; then
if [[ $DO_DOWNLOAD == 1 ]] ; then
download ${OCAML_URL} "${QP_ROOT}"/external/ocaml-bundle.sh
fi
if [[ $DO_INSTALL == 1 ]] ; then
cd "${QP_ROOT}"/external/
./ocaml-bundle.sh
cat << EOF | ./ocaml-bundle.sh
EOF
fi
elif [[ ${PACKAGE} = bse ]] ; then
if [[ $DO_DOWNLOAD == 1 ]] ; then
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
fi
if [[ $DO_INSTALL == 1 ]] ; then
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file bse.tar.gz
pip install -e basis_set_exchange-*
EOF
fi
elif [[ ${PACKAGE} = zlib ]] ; then
if [[ $DO_DOWNLOAD == 1 ]] ; then
download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
fi
if [[ $DO_INSTALL == 1 ]] ; then
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file zlib.tar.gz
@ -320,38 +330,54 @@ EOF
./configure --prefix=${QP_ROOT} && \
make && make install
EOF
fi
elif [[ ${PACKAGE} = docopt ]] ; then
if [[ $DO_DOWNLOAD == 1 ]] ; then
download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
fi
if [[ $DO_INSTALL == 1 ]] ; then
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
fi
elif [[ ${PACKAGE} = resultsFile ]] ; then
if [[ $DO_DOWNLOAD == 1 ]] ; then
download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
fi
if [[ $DO_INSTALL == 1 ]] ; then
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
fi
elif [[ ${PACKAGE} = bats ]] ; then
if [[ $DO_DOWNLOAD == 1 ]] ; then
download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
fi
if [[ $DO_INSTALL == 1 ]] ; then
execute << EOF
cd "\${QP_ROOT}"/external
tar -zxf bats.tar.gz
( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz
EOF
fi
else
error "${PACKAGE} unknown."
@ -369,12 +395,6 @@ if [[ ${NINJA} = $(not_found) ]] ; then
fail
fi
IRPF90=$(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."
@ -393,24 +413,6 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
fail
fi
LIBCAP=$(find_lib -lcap)
if [[ ${LIBCAP} = $(not_found) ]] ; then
error "Libcap (libcap) is not installed."
fail
fi
BWRAP=$(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."

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@ -4,7 +4,6 @@ if [[ -z $OPAMROOT ]]
then
# Comment these lines if you have a system-wide OCaml installation
export OPAMROOT=${QP_ROOT}/external/opam
export PATH="${QP_ROOT}/external/ocaml-bundle/bootstrap/bin:$PATH"
eval $(opam env --root "${QP_ROOT}/external/ocaml-bundle/opam" --set-root)

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@ -2,7 +2,7 @@
# Stage 1
# Configure QP2
./configure --install all --config ./config/travis.cfg || exit -1
./configure --download all --install all --config ./config/travis.cfg || exit -1
# Create cache
cd ../