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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-22 10:47:38 +02:00

Rewrote configure

This commit is contained in:
Anthony Scemama 2020-02-25 10:50:10 +01:00
parent 94bd90462e
commit fd55b57ed7

671
configure vendored
View File

@ -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