From fd55b57ed713906e1f662a96741cd07384ee7380 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 25 Feb 2020 10:50:10 +0100 Subject: [PATCH] Rewrote configure --- configure | 671 ++++++++++++++++++++---------------------------------- 1 file changed, 247 insertions(+), 424 deletions(-) diff --git a/configure b/configure index ebd888b6..d1360ca2 100755 --- a/configure +++ b/configure @@ -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 | --config= $(basename $0) -h | --help - $(basename $0) -i | --install= Options: -c, --config= Define a COMPILATION configuration file, in "${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 - 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 -