mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 12:43:48 +01:00
Rewrote configure
This commit is contained in:
parent
94bd90462e
commit
fd55b57ed7
671
configure
vendored
671
configure
vendored
@ -3,30 +3,66 @@
|
||||
# Quantum Package configuration script
|
||||
#
|
||||
|
||||
TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
|
||||
eval set -- "$TEMP"
|
||||
|
||||
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
|
||||
echo "QP_ROOT="$QP_ROOT
|
||||
|
||||
|
||||
# Check if spack is installed. If not, donwload it in external.
|
||||
|
||||
# /!\ 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"
|
||||
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"
|
||||
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/v1.0/resultsFile-v1.0.tar.gz"
|
||||
ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
|
||||
ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
|
||||
|
||||
|
||||
|
||||
# --------- Functions ----------------------------------------------------------------
|
||||
|
||||
function not_found() {
|
||||
echo 'not_found'
|
||||
}
|
||||
|
||||
|
||||
function find_exe() {
|
||||
command -v $1 2> /dev/null || not_found
|
||||
}
|
||||
|
||||
|
||||
function find_python2_lib() {
|
||||
python2 -c "import $1" &> /dev/null && echo "$1" || not_found
|
||||
}
|
||||
|
||||
|
||||
function find_python3_lib() {
|
||||
python3 -c "import $1" &> /dev/null && echo "$1" || not_found
|
||||
}
|
||||
|
||||
|
||||
function find_lib() {
|
||||
echo "int main() { return 0; }" > "${QP_ROOT}"/external/tmp.c
|
||||
gcc $@ "${QP_ROOT}"/external/tmp.c -o "${QP_ROOT}"/external/tmp.exe 2> /dev/null
|
||||
if [[ -x "${QP_ROOT}"/external/tmp.exe ]] ; then
|
||||
rm "${QP_ROOT}"/external/tmp.exe "${QP_ROOT}"/external/tmp.c
|
||||
echo "$lib"
|
||||
else
|
||||
rm "${QP_ROOT}"/external/tmp.c
|
||||
not_found
|
||||
fi
|
||||
}
|
||||
|
||||
|
||||
function find_dir() {
|
||||
if [[ -d $1 ]] ; then
|
||||
echo "$1"
|
||||
else
|
||||
not_found
|
||||
fi
|
||||
}
|
||||
|
||||
|
||||
function fail() {
|
||||
echo ""
|
||||
echo "Configuration failed"
|
||||
exit 1
|
||||
}
|
||||
|
||||
|
||||
function success() {
|
||||
echo ""
|
||||
echo "Configuration successful"
|
||||
exit 0
|
||||
}
|
||||
|
||||
|
||||
function help()
|
||||
@ -37,15 +73,11 @@ Quantum Package configuration script.
|
||||
Usage:
|
||||
$(basename $0) -c <file> | --config=<file>
|
||||
$(basename $0) -h | --help
|
||||
$(basename $0) -i <package> | --install=<package>
|
||||
|
||||
Options:
|
||||
-c, --config=<file> Define a COMPILATION configuration file,
|
||||
in "${QP_ROOT}/config/".
|
||||
-h, --help Print the HELP message
|
||||
-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
|
||||
no support will be provided for the installation of
|
||||
dependencies.
|
||||
|
||||
Example:
|
||||
./$(basename $0) -c config/gfortran.cfg
|
||||
@ -58,11 +90,13 @@ EOF
|
||||
exit
|
||||
}
|
||||
|
||||
function error() {
|
||||
|
||||
function failwith() {
|
||||
>&2 echo "$(basename $0): $@"
|
||||
exit 2
|
||||
fail
|
||||
}
|
||||
|
||||
|
||||
function execute () {
|
||||
local _command
|
||||
echo "Executing:"
|
||||
@ -78,394 +112,182 @@ function execute () {
|
||||
echo ""
|
||||
}
|
||||
|
||||
PACKAGES=""
|
||||
OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
|
||||
|
||||
while true ; do
|
||||
case "$1" in
|
||||
-c|--config)
|
||||
case "$2" in
|
||||
"") help ; break;;
|
||||
*) if [[ -f $2 ]] ; then
|
||||
CONFIG="$2"
|
||||
else
|
||||
error "error: configuration file $2 not found."
|
||||
exit 1
|
||||
fi
|
||||
esac
|
||||
shift 2;;
|
||||
-i|--install)
|
||||
case "$2" in
|
||||
"") help ; break;;
|
||||
*) PACKAGES="${PACKAGES} $2"
|
||||
esac
|
||||
shift 2;;
|
||||
-h|-help|--help)
|
||||
help
|
||||
exit 0;;
|
||||
--) shift ; break ;;
|
||||
*)
|
||||
error $(basename $0)": unknown option $1, try --help"
|
||||
exit 2;;
|
||||
esac
|
||||
done
|
||||
function check_if_git_is_installed() {
|
||||
if [[ $(find_exe git) == "no" ]] ; then
|
||||
failwith "git command not found"
|
||||
fi
|
||||
}
|
||||
|
||||
# Trim leading and trailing spaces
|
||||
PACKAGES=$(echo $PACKAGES | xargs)
|
||||
|
||||
echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
|
||||
function set_qp_root() {
|
||||
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
|
||||
echo "QP_ROOT="${QP_ROOT}
|
||||
echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
|
||||
}
|
||||
|
||||
|
||||
function parse_command_line() {
|
||||
TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
|
||||
eval set -- "$TEMP"
|
||||
|
||||
while true ; do
|
||||
case "$1" in
|
||||
-c|--config)
|
||||
case "$2" in
|
||||
"") help ; break;;
|
||||
*) if [[ -f $2 ]] ; then
|
||||
CONFIG="$2"
|
||||
else
|
||||
failwith "Configuration file $2 not found."
|
||||
fi
|
||||
esac
|
||||
shift 2;;
|
||||
-h|-help|--help)
|
||||
help
|
||||
exit 0;;
|
||||
--) shift ; break ;;
|
||||
*)
|
||||
failwith "Unknown option $1, try --help"
|
||||
exit 2;;
|
||||
esac
|
||||
done
|
||||
}
|
||||
|
||||
|
||||
function update_submodules() {
|
||||
if [[ $(find_dir "${QP_ROOT}"/external/spack/bin) = $(not_found) ]] ; then
|
||||
check_if_git_is_installed
|
||||
git submodule update --init --recursive
|
||||
fi
|
||||
|
||||
# Extract EZFIO if needed
|
||||
EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
|
||||
if [[ ${EZFIO} = $(not_found) ]] ; then
|
||||
cd "${QP_ROOT}"/external || failwith "Unable to extract EZFIO"
|
||||
tar --gunzip --extract --file ${EZFIO_TGZ}
|
||||
rm -rf ezfio
|
||||
mv EZFIO ezfio
|
||||
fi
|
||||
}
|
||||
|
||||
|
||||
function source_spack() {
|
||||
source ${QP_ROOT}/external/spack/share/spack/setup-env.sh
|
||||
}
|
||||
|
||||
|
||||
function install_exe() {
|
||||
NAME=$1
|
||||
shift
|
||||
if [[ $(find_exe $@) = $(not_found) ]] ; then
|
||||
# spack add $NAME
|
||||
SPACK_LINE+="^$NAME"
|
||||
fi
|
||||
}
|
||||
|
||||
|
||||
function install_lib() {
|
||||
NAME=$1
|
||||
shift
|
||||
if [[ $(find_lib $@) = $(not_found) ]] ; then
|
||||
# spack add $NAME
|
||||
SPACK_LINE+="^$NAME"
|
||||
fi
|
||||
}
|
||||
|
||||
|
||||
function install_python_lib() {
|
||||
NAME=$1
|
||||
shift
|
||||
if [[ $(find_python2_lib $@) = $(not_found) ]] ; then
|
||||
# spack add $NAME
|
||||
SPACK_LINE+="^$NAME"
|
||||
fi
|
||||
}
|
||||
|
||||
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 $PYTHON_PACKAGES
|
||||
fi
|
||||
}
|
||||
|
||||
|
||||
function install_ocaml_packages() {
|
||||
OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
|
||||
OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
|
||||
mkdir -p $OPAMROOT
|
||||
opam init --disable-sandboxing --compiler=4.10.0 --no-setup --root=$OPAMROOT
|
||||
eval $(opam env)
|
||||
opam install -y ${OCAML_PACKAGES}
|
||||
}
|
||||
|
||||
|
||||
install_bse() {
|
||||
if [[ $(find_exe pip) ]] ; then
|
||||
pip install --user basis_set_exchange
|
||||
fi
|
||||
}
|
||||
|
||||
function configure_ninja_build() {
|
||||
if [[ -n $CONFIG ]] ; then
|
||||
"${QP_ROOT}"/scripts/compilation/qp_create_ninja create --development "${CONFIG}"
|
||||
fi
|
||||
}
|
||||
|
||||
function set_environment_variables() {
|
||||
FILE=${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
|
||||
}
|
||||
|
||||
# ------------------------------------------------------------------------------------
|
||||
|
||||
|
||||
set_qp_root
|
||||
parse_command_line
|
||||
update_submodules
|
||||
source_spack
|
||||
install_spack_packages
|
||||
install_ocaml_packages
|
||||
source quantum_package.rc
|
||||
|
||||
|
||||
|
||||
function fail() {
|
||||
echo "You can try to install it using the -i option."
|
||||
echo "Please refer to INSTALL.rst to install the missing dependencies."
|
||||
exit 1
|
||||
}
|
||||
|
||||
function success() {
|
||||
echo ""
|
||||
echo "Configuration successful."
|
||||
exit 1
|
||||
}
|
||||
|
||||
function download() {
|
||||
echo "Downloading $1"
|
||||
echo ""
|
||||
printf "\e[0;34m"
|
||||
wget --no-check-certificate $1 --output-document=$2 || error "Unable to download $1"
|
||||
printf "\e[m"
|
||||
echo "Saved dowloaded file as $2"
|
||||
echo ""
|
||||
}
|
||||
|
||||
function not_found() {
|
||||
echo 'not_found'
|
||||
}
|
||||
|
||||
function find_exe() {
|
||||
which $1 2> /dev/null || not_found
|
||||
}
|
||||
|
||||
function find_python_lib() {
|
||||
python2 -c "import $1" &> /dev/null && echo "$1" || not_found
|
||||
}
|
||||
|
||||
function find_lib() {
|
||||
echo "int main() { return 0; }" > "${QP_ROOT}"/external/tmp.c
|
||||
gcc $@ "${QP_ROOT}"/external/tmp.c -o "${QP_ROOT}"/external/tmp.exe 2> /dev/null
|
||||
if [[ -x "${QP_ROOT}"/external/tmp.exe ]] ; then
|
||||
rm "${QP_ROOT}"/external/tmp.exe "${QP_ROOT}"/external/tmp.c
|
||||
echo "$lib"
|
||||
else
|
||||
rm "${QP_ROOT}"/external/tmp.c
|
||||
not_found
|
||||
fi
|
||||
}
|
||||
|
||||
function find_dir() {
|
||||
if [[ -d $1 ]] ; then
|
||||
echo "$1"
|
||||
else
|
||||
not_found
|
||||
fi
|
||||
}
|
||||
|
||||
|
||||
# Extract EZFIO if needed
|
||||
EZFIO=$(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
|
||||
if [[ -n $CONFIG ]] ; then
|
||||
configure_ninja_build
|
||||
set_environment_variables
|
||||
fi
|
||||
|
||||
|
||||
|
||||
if [[ "${PACKAGES}.x" != ".x" ]] ; then
|
||||
printf "\e[0;31m"
|
||||
echo ""
|
||||
echo "#########################################################"
|
||||
echo "# #"
|
||||
echo "# Automatic installation of dependencies #"
|
||||
echo "# #"
|
||||
echo "# USE AT YOUR OWN RISK : #"
|
||||
echo "# No support will be provided by the quantum package #"
|
||||
echo "# developers for the installation of external software. #"
|
||||
echo "# #"
|
||||
echo "# You may refer to the INSTALL.rst file for help. #"
|
||||
echo "# #"
|
||||
echo "#########################################################"
|
||||
printf "\e[m"
|
||||
echo ""
|
||||
sleep 1
|
||||
fi
|
||||
|
||||
if [[ ${PACKAGES} = all ]] ; then
|
||||
PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp bwrap opam opam_packages ezfio docopt resultsFile bats"
|
||||
fi
|
||||
|
||||
|
||||
for PACKAGE in ${PACKAGES} ; do
|
||||
|
||||
if [[ ${PACKAGE} = ninja ]] ; then
|
||||
|
||||
download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
|
||||
execute << EOF
|
||||
rm -f "\${QP_ROOT}"/bin/ninja
|
||||
unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
|
||||
EOF
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = gmp ]] ; then
|
||||
|
||||
download ${GMP_URL} "${QP_ROOT}"/external/gmp.tar.bz2
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --bzip2 --extract --file gmp.tar.bz2
|
||||
rm gmp.tar.bz2
|
||||
cd gmp*
|
||||
./configure --prefix=$QP_ROOT && make -j 8
|
||||
make 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
|
||||
|
||||
# When changing version of irpf90, don't forget to update etc/irpf90.rc
|
||||
download ${IRPF90_URL} "${QP_ROOT}"/external/irpf90.tar.gz
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file irpf90.tar.gz
|
||||
rm irpf90.tar.gz
|
||||
cd irpf90-*
|
||||
make
|
||||
EOF
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = zeromq ]] ; then
|
||||
|
||||
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
|
||||
execute << EOF
|
||||
export CC=gcc
|
||||
export CXX=g++
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file zeromq.tar.gz
|
||||
rm zeromq.tar.gz
|
||||
cd zeromq-*
|
||||
./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
|
||||
make
|
||||
make install
|
||||
EOF
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = f77zmq ]] ; then
|
||||
|
||||
download ${F77ZMQ_URL} "${QP_ROOT}"/external/f77_zmq.tar.gz
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file f77_zmq.tar.gz
|
||||
rm f77_zmq.tar.gz
|
||||
cd f77_zmq-*
|
||||
export ZMQ_H="\$QP_ROOT"/include/zmq.h
|
||||
make
|
||||
cp libf77zmq.a "\${QP_ROOT}"/lib
|
||||
cp libf77zmq.so "\${QP_ROOT}"/lib
|
||||
cp f77_zmq_free.h "\${QP_ROOT}"/include
|
||||
EOF
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = ocaml || ${PACKAGE} = opam ]] ; then
|
||||
|
||||
download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
|
||||
|
||||
if [[ -n ${TRAVIS} ]] ; then
|
||||
# Special commands for Travis CI
|
||||
chmod +x "${QP_ROOT}"/external/opam_installer.sh
|
||||
rm --force ${QP_ROOT}/bin/opam
|
||||
if [[ -n ${NO_CACHE} ]] ; then
|
||||
rm -rf ${HOME}/.opam
|
||||
fi
|
||||
export OPAMROOT=${HOME}/.opam
|
||||
cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
|
||||
${QP_ROOT}/bin
|
||||
|
||||
|
||||
|
||||
EOF
|
||||
|
||||
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
|
||||
|
||||
eval $(opam env)
|
||||
|
||||
else
|
||||
# Conventional commands
|
||||
execute << EOF
|
||||
chmod +x "${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
|
||||
eval $(opam env)
|
||||
EOF
|
||||
fi
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = ocaml || ${PACKAGE} = opam_packages ]] ; then
|
||||
|
||||
|
||||
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
|
||||
|
||||
|
||||
done
|
||||
|
||||
source quantum_package.rc
|
||||
|
||||
NINJA=$(find_exe ninja)
|
||||
if [[ ${NINJA} = $(not_found) ]] ; then
|
||||
error "Ninja (ninja) is not installed."
|
||||
fail
|
||||
fi
|
||||
|
||||
IRPF90=$(find_exe irpf90)
|
||||
if [[ ${IRPF90} = $(not_found) ]] ; then
|
||||
error "IRPf90 (irpf90) is not installed."
|
||||
fail
|
||||
fi
|
||||
|
||||
ZEROMQ=$(find_lib -lzmq)
|
||||
if [[ ${ZEROMQ} = $(not_found) ]] ; then
|
||||
error "ZeroMQ (zeromq) is not installed."
|
||||
fail
|
||||
fi
|
||||
|
||||
F77ZMQ=$(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"
|
||||
echo " ___________________________ "
|
||||
echo "< All dependencies installed. >"
|
||||
@ -476,33 +298,34 @@ echo " (__)\ )\/\. "
|
||||
echo " ||----w | "
|
||||
echo " || || "
|
||||
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
|
||||
echo ""
|
||||
echo "If you have PIP, you can install the Basis Sex Exchange command-line tool:"
|
||||
echo ""
|
||||
echo " ./configure -i bse"
|
||||
echo ""
|
||||
echo "This will enable the usage of qp_basis to install extra basis sets."
|
||||
echo ""
|
||||
if [[ -z ${QP_NIC} ]] ; then
|
||||
echo ""
|
||||
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 "If you have PIP, you can install the Basis Set Exchange command-line tool:"
|
||||
echo ""
|
||||
echo " pip install basis-set-exchange"
|
||||
echo ""
|
||||
echo "This will enable the usage of qp_basis to install extra basis sets."
|
||||
fi
|
||||
echo ""
|
||||
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
|
||||
[[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
|
||||
[[ -z ${TRAVIS} ]] && echo "You can now run ${QP_ROOT}/bin/qpsh to enter in the QP shell mode :)"
|
||||
else
|
||||
echo ""
|
||||
echo "${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 detail."
|
||||
echo ""
|
||||
fi
|
||||
|
||||
exit 0
|
||||
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user