qp2/configure

#!/bin/bash
#
# 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
unset CC
unset CCXX

# Force GCC instead of ICC for dependencies
export CC=gcc


# /!\ When updating version, update also etc files

EZFIO_TGZ="EZFIO.2.0.2.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/v2.0.0/irpf90-v2.0.0.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"
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"


function help()
{
    cat <<EOF
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

Note:
  Users are encouraged to create their own configuration files instead of
  modifying the existing ones.

EOF
    exit
}

function error() {
    >&2 echo "$(basename $0): $@"
    exit 2
}

function execute () {
    local _command
    echo "Executing:"
    while read -r line; do
      echo "  " $line
      _command+="${line} ;"
    done
    sleep 1
    echo ""
    printf "\e[0;94m"
    ( eval "set -x ; $_command set +x" ) || exit -1
    printf "\e[m"
    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 "$2" in
                "") help ; break;;
                *) PACKAGES="${PACKAGE} $2"
            esac
            shift 2;;
        -h|-help|--help)
            help
            exit 0;;
        --) shift ; break ;;
        *)
            error $(basename $0)": unknown option $1, try --help"
            exit 2;;
    esac
done

# Trim leading and trailing spaces
PACKAGES=$(echo $PACKAGES | xargs)

echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc

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() {
        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
}


# 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
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 libcap bwrap ocaml 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} = 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 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 ]] ; 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

                rm ${QP_ROOT}/external/opam_installer.sh
#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
#
#                opam switch create ocaml-base-compiler.4.10.0
                opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing

                eval $(opam env)
                opam install -y ${OCAML_PACKAGES}  || exit 1

            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
#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
#                opam switch create ocaml-base-compiler.4.10.0     || exit 1

                opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
                eval $(opam env)
                execute << EOF
                  opam install -y \${OCAML_PACKAGES}  || exit 1
EOF
            fi


    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

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."
        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. >"
echo "  ---------------------------  "
echo "         \   ^__^              "
echo "          \  (oo)\_______      "
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 ""
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 ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
else
      echo ""
      echo "${QP_ROOT}/build.ninja does not exist,"
      echo "you need to specify the COMPILATION configuration file."
      echo "See  ./configure --help  for more details."
      echo ""
fi

exit 0