install_cp2k_toolchain.sh

#!/bin/bash -e
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"

# +-----------------------------------------------------------------------+
# |  CP2K: A general program to perform molecular dynamics simulations    |
# |  Copyright (C) 2000 - 2020  CP2K developers group                     |
# +-----------------------------------------------------------------------+
#
# *****************************************************************************
#> \brief    This script will compile and install or link existing tools and
#>           libraries CP2K depends on and generate a set of ARCH files which
#>           can be used to compile CP2K
#> \history  Created on Friday, 2016/02/05
#> \author   Lianheng Tong (ltong) lianheng.tong@kcl.ac.uk
# *****************************************************************************

# ------------------------------------------------------------------------
# Work directories and used files
# ------------------------------------------------------------------------
export ROOTDIR="${PWD}"
export SCRIPTDIR="${ROOTDIR}/scripts"
export BUILDDIR="${ROOTDIR}/build"
export INSTALLDIR="${ROOTDIR}/install"
export SETUPFILE="${INSTALLDIR}/setup"
export SHA256_CHECKSUM="${SCRIPTDIR}/checksums.sha256"
export ARCH_FILE_TEMPLATE="${SCRIPTDIR}/arch_base.tmpl"

# ------------------------------------------------------------------------
# Make a copy of all options for $SETUPFILE
# ------------------------------------------------------------------------
TOOLCHAIN_OPTIONS="$@"

# ------------------------------------------------------------------------
# Load common variables and tools
# ------------------------------------------------------------------------
source "${SCRIPTDIR}"/common_vars.sh
source "${SCRIPTDIR}"/tool_kit.sh

# ------------------------------------------------------------------------
# Documentation
# ------------------------------------------------------------------------
show_help() {
    cat<<EOF
This script will help you compile and install, or link libraries
CP2K depends on and setup a set of ARCH files that you can use
to compile CP2K.

USAGE:

$(basename $SCRIPT_NAME) [options]

OPTIONS:

-h, --help                Show this message.
-j <n>                    Number of processors to use for compilation, if
                          this option is not present, then the script
                          automatically tries to determine the number of
                          processors you have and try to use all of the
                          processors.
--no-check-certificate    If you encounter "certificate verification" errors
                          from wget or ones saying that "common name doesn't
                          match requested host name" while at tarball downloading
                          stage, then the recommended solution is to install
                          the newest wget release. Alternatively, you can use
                          this option to bypass the verification and proceed with
                          the download. Security wise this should still be okay
                          as the installation script will check file checksums
                          after every tarball download. Nevertheless use this
                          option at your own risk.
--install-all             This option will set value of all --with-PKG
                          options to "install". You can selectively set
                          --with-PKG to another value again by having the
                          --with-PKG option placed AFTER this option on the
                          command line.
--mpi-mode                Selects which MPI flavour to use. Available options
                          are: mpich, openmpi, intelmpi, and no. By selecting no,
                          you will be disabling MPI support. By default the script
                          will try to determine the flavour based on the MPI library
                          currently available in your system path. For CRAY (CLE)
                          systems, the default flavour is mpich. Note that explicitly
                          setting --with-mpich, --with-openmpi or --with-intelmpi
                          options to values other than no will also switch --mpi-mode
                          to the respective mode.
--math-mode               Selects which core math library to use. Available options
                          are: acml, cray, mkl, openblas and reflapack. cray
                          corresponds to cray libsci, and is the default for CRAY
                          (CLE) systems. For non-CRAY systems, if env variable MKLROOT
                          exists then mkl will be default, otherwise openblas is the
                          default option. Note that reflapack corresponds to the
                          reference LAPACK library, and is not really recommended for
                          CP2K binaries used for real simulations. Explicitly setting
                          --with-acml, --with-mkl or --with-openblas options will
                          switch --math-mode to the respective modes, BUT
                          --with-reflapack option do not have this effect.
--gpu-ver                 Selects the GPU architecture for which to compile. Available
                          options are: K20X, K40, K80, P100, V100, no. Default: no.
                          The script will determine the correct corresponding value for
                          nvcc's '-arch' flag.
--libint-lmax             Maximum supported angular momentum by libint.
                          Higher values will increase build time and library size.
                          Default = 5
--dry-run                 Write only config files, but don't actually build packages.

The --enable-FEATURE options follow the rules:
  --enable-FEATURE=yes    Enable this particular feature
  --enable-FEATURE=no     Disable this particular feature
  --enable-FEATURE        The option keyword alone is equivalent to
                          --enable-FEATURE=yes

  --enable-tsan           If you are installing GCC using this script
                          this option enables thread sanitizer support.
                          This is only relevant for debugging purposes.
                          Default = no
  --enable-gcc-master     If you are installing GCC using this script
                          this option forces the master development version
                          to be installed.
                          Default = no
  --enable-libxsmm-master If you are installing libxsmm using this script
                          this option forces the master development version
                          to be installed.
                          Default = no
  --enable-omp            Turn on OpenMP (threading) support.
                          Default = yes
  --enable-cuda           Turn on GPU (CUDA) support.
                          Default = no
  --enable-cray           Turn on or off support for CRAY Linux Environment
                          (CLE) manually. By default the script will automatically
                          detect if your system is CLE, and provide support
                          accordingly.

The --with-PKG options follow the rules:
  --with-PKG=install      Will download the package in \$PWD/build and
                          install the library package in \$PWD/install.
  --with-PKG=system       The script will then try to find the required
                          libraries of the package from the system path
                          variables such as PATH, LD_LIBRARY_PATH and
                          CPATH etc.
  --with-PKG=no           Do not use the package.
  --with-PKG=<path>       The package will be assumed to be installed in
                          the given <path>, and be linked accordingly.
  --with-PKG              The option keyword alone will be equivalent to
                          --with-PKG=install

  --with-gcc              The GCC compiler to use to compile CP2K
                          Default = system
  --with-cmake            Cmake utilities
                          Default = no
  --with-valgrind         Valgrind memory debugging tool, only used for
                          debugging purposes.
                          Default = no
  --with-openmpi          OpenMPI, important if you want parallel version
                          of CP2K.
                          Default = system
  --with-mpich            MPICH, MPI library like OpenMPI. one should
                          use only one of OpenMPI, MPICH or Intel MPI.
                          Default = system
  --with-intelmpi         Intel MPI, MPI library like OpenMPI. one should
                          use only one of OpenMPI, MPICH or Intel MPI.
                          Default = system
  --with-libxc            libxc, exchange-correlation library. Needed for
                          QuickStep DFT and hybrid calculations.
                          Default = install
  --with-libint           libint, library for evaluation of two-body molecular
                          integrals, needed for hybrid functional calculations
                          Default = install
  --with-fftw             FFTW3, library for fast fourier transform
                          Default = install
  --with-reflapack        Reference (vanilla) LAPACK and BLAS linear algebra libraries.
                          One should use only ONE linear algebra library. This
                          one is really mostly used for debugging purposes as it is
                          non-optimised.
                          Default = no
  --with-acml             AMD core maths library, which provides LAPACK and BLAS
                          Default = system
  --with-mkl              Intel maths kernel library, which provides LAPACK and BLAS,
                          and depending on your system, may also provide ScaLAPACK.
                          If the MKL version of ScaLAPACK is found, then it will replace
                          the one specified by --with-scalapack option.
                          Default = system
  --with-openblas         OpenBLAS is a free high performance LAPACK and BLAS library,
                          the successor to GotoBLAS.
                          Default = install
  --with-scalapack        Parallel linear algebra library, needed for parallel
                          calculations.
                          Default = install
  --with-libsmm           CP2K's own small matrix multiplication library. An optimised
                          libsmm should increase the code performance. If you set
                          --with-libsmm=install, then instead of actually compiling
                          the library (which may take a long time), the script will
                          try to download a preexisting version from the CP2K website
                          that is compatible with your system.
                          Default = no
  --with-libxsmm          Small matrix multiplication library for x86_64 systems. If
                          your system arch is x86_64, then you can use libxsmm
                          instead of libsmm.
                          Default = install
  --with-elpa             Eigenvalue SoLvers for Petaflop-Applications library.
                          Fast library for large parallel jobs.
                          Default = install
  --with-ptscotch         PT-SCOTCH, only used if PEXSI is used
                          Default = no
  --with-superlu          SuperLU DIST, used only if PEXSI is used
                          Default = no
  --with-pexsi            Enable interface to PEXSI library
                          Default = no
  --with-quip             Enable interface to QUIP library
                          Default = no
  --with-plumed           Enable interface to the PLUMED library.
                          Default = no
  --with-sirius           Enable interface to the plane wave SIRIUS library.
                          This package requires: gsl, libspg, elpa, scalapack, hdf5 and libxc.
                          Default = install
  --with-gsl              Enable the gnu scientific library
                          Default = install
  --with-libvdwxc         Enable support of Van der Waals interactions in SIRIUS. Support provided by libvdwxc
                          Default = install
  --with-spglib           Enable the spg library (search of symmetry groups)
                          This package depends on cmake.
                          Default = install
  --with-hdf5             Enable the hdf5 library (used by the sirius library)
                          Default = install
  --with-spfft            Enable the spare fft used in SIRIUS (hard dependency)
                          Default = install
  --with-cosma            Enable cosma as a replacement for scalapack matrix multiplication
                          Default = install

FURTHER INSTRUCTIONS

All packages to be installed locally will be downloaded and built inside
./build, and then installed into package specific directories inside
./install.

Both ./build and ./install are safe to delete, as they contain
only the files and directories that are generated by this script. However,
once all the packages are installed, and you compile CP2K using the arch
files provided by this script, then you must keep ./install in exactly
the same location as it was first created, as it contains tools and libraries
your version of CP2K binary will depend on.

It should be safe to terminate running of this script in the middle of a
build process. The script will know if a package has been successfully
installed, and will just carry on and recompile and install the last
package it is working on. This is true even if you lose the content of
the entire ./build directory.

  +----------------------------------------------------------------+
  |  YOU SHOULD ALWAYS SOURCE ./install/setup BEFORE YOU RUN CP2K  |
  |  COMPILED WITH THIS TOOLCHAIN                                  |
  +----------------------------------------------------------------+

EOF
}

# ------------------------------------------------------------------------
# PACKAGE LIST: register all new dependent tools and libs here. Order
# is important, the first in the list gets installed first
# ------------------------------------------------------------------------
tool_list="gcc cmake valgrind"
mpi_list="mpich openmpi intelmpi"
math_list="mkl acml openblas reflapack"
lib_list="fftw libint libxc libsmm libxsmm cosma scalapack elpa plumed \
          spfft ptscotch superlu pexsi quip gsl spglib hdf5 libvdwxc sirius"
package_list="$tool_list $mpi_list $math_list $lib_list"
# ------------------------------------------------------------------------

# first set everything to __DONTUSE__
for ii in $package_list ; do
    eval with_${ii}=__DONTUSE__
done

# ------------------------------------------------------------------------
# Work out default settings
# ------------------------------------------------------------------------

# tools to turn on by default:
with_gcc=__SYSTEM__

# libs to turn on by default, the math and mpi libraries are chosen by there respective modes:
with_fftw=__INSTALL__
with_libint=__INSTALL__
with_libxsmm=__INSTALL__
with_libxc=__INSTALL__
with_scalapack=__INSTALL__
# default math library settings, FAST_MATH_MODE picks the math library
# to use, and with_* defines the default method of installation if it
# is picked. For non-CRAY systems defaults to mkl if $MKLROOT is
# available, otherwise defaults to openblas
if [ "$MKLROOT" ] ; then
    export FAST_MATH_MODE=mkl
else
    export FAST_MATH_MODE=openblas
fi
with_acml=__SYSTEM__
with_mkl=__SYSTEM__
with_openblas=__INSTALL__
with_reflapack=__DONTUSE__

# sirius is activated by default
with_sirius="__INSTALL__"
with_gsl="__INSTALL__"
with_spglib="__INSTALL__"
with_hdf5="__INSTALL__"
with_elpa="__INSTALL__"
with_libvdwxc="__INSTALL__"
with_spfft=__INSTALL__
with_cosma=__INSTALL__
# for MPI, we try to detect system MPI variant
with_openmpi=__SYSTEM__
with_mpich=__SYSTEM__
with_intelmpi=__SYSTEM__
if (command -v mpirun >&- 2>&-) ; then
    # check if we are dealing with openmpi, mpich or intelmpi
    if (mpirun --version 2>&1 | grep -s -q "HYDRA") ; then
        echo "MPI is detected and it appears to be MPICH"
        export MPI_MODE=mpich
    elif (mpirun --version 2>&1 | grep -s -q "Open MPI") ; then
        echo "MPI is detected and it appears to be OpenMPI"
        export MPI_MODE=openmpi
    elif (mpirun --version 2>&1 | grep -s -q "Intel") ; then
        echo "MPI is detected and it appears to be Intel MPI"
        with_gcc=__DONTUSE__
        export MPI_MODE=intelmpi
    else
        # default to mpich
        export MPI_MODE=mpich
    fi
else
    report_warning $LINENO "No MPI installation detected on your system. Ignore this message if you are using Cray Linux Environment"
    export MPI_MODE=no
fi

# number of processors to use
export NPROCS=$(get_nprocs)

# default enable options
dry_run=__FALSE__
enable_tsan=__FALSE__
enable_gcc_master=__FALSE__
enable_libxsmm_master=__FALSE__
enable_omp=__TRUE__
if (command -v nvcc >&- 2>&-) ; then
   echo "nvcc found, enabling CUDA by default"
   enable_cuda=__TRUE__
   export GPUVER=no
else
   echo "nvcc not found, disabling CUDA by default"
   enable_cuda=__FALSE__
   export GPUVER=no
fi

# default for libint
export LIBINT_LMAX=5

# defaults for CRAY Linux Environment
if [ "$CRAY_LD_LIBRARY_PATH" ] ; then
    enable_cray=__TRUE__
    export FAST_MATH_MODE=cray
    # Default MPI used by CLE is assumed to be MPICH, in any case
    # don't use the installers for the MPI libraries
    with_mpich="__DONTUSE__"
    with_openmpi="__DONTUSE__"
    with_intelmpi="__DONTUSE__"
    export MPI_MODE=mpich
    # set default value for some installers appropriate for CLE
    with_gcc="__DONTUSE__"
    with_fftw="__SYSTEM__"
    with_scalapack="__DONTUSE__"
else
    enable_cray=__FALSE__
fi


# ------------------------------------------------------------------------
# parse user options
# ------------------------------------------------------------------------
while [ $# -ge 1 ] ; do
    case $1 in
        -j)
            shift
            export NPROCS=$1
            ;;
        --no-check-certificate)
            export DOWNLOADER_FLAGS="-n"
            ;;
        --install-all)
            # set all package to __INSTALL__ status
            for ii in $package_list ; do
                eval with_${ii}=__INSTALL__
            done
            # default mpi-mode to MPICH
            export MPI_MODE=mpich
            ;;
        --mpi-mode=*)
            user_input="${1#*=}"
            case "$user_input" in
                mpich)
                    export MPI_MODE=mpich
                    ;;
                openmpi)
                    export MPI_MODE=openmpi
                    ;;
                intelmpi)
                    export MPI_MODE=intelmpi
                    ;;
                no)
                    export MPI_MODE=no
                    ;;
                *)
                    report_error ${LINENO} \
                                 "--mpi-mode currently only supports openmpi, mpich, intelmpi and no as options"
                    exit 1
                    ;;
            esac
            ;;
        --math-mode=*)
            user_input="${1#*=}"
            case "$user_input" in
                cray)
                    export FAST_MATH_MODE=cray
                    ;;
                mkl)
                    export FAST_MATH_MODE=mkl
                    ;;
                acml)
                    export FAST_MATH_MODE=acml
                    ;;
                openblas)
                    export FAST_MATH_MODE=openblas
                    ;;
                reflapack)
                    export FAST_MATH_MODE=reflapack
                    ;;
                *)
                    report_error ${LINENO} \
                    "--math-mode currently only supports mkl, acml, openblas and reflapack as options"
            esac
            ;;
        --gpu-ver=*)
            user_input="${1#*=}"
            case "$user_input" in
                K20X)
                    export GPUVER=K20X
                    ;;
                K40)
                    export GPUVER=K40
                    ;;
                K80)
                    export GPUVER=K80
                    ;;
                P100)
                    export GPUVER=P100
                    ;;
                V100)
                    export GPUVER=V100
                    ;;
                no)
                    export GPUVER=no
                    ;;
                *)
                    export GPUVER=no
                    report_error ${LINENO} \
                    "--gpu-ver currently only supports K20X, K40, K80, P100, V100 and no as options"
                    exit 1
            esac
            ;;
        --libint-lmax=*)
            user_input="${1#*=}"
            export LIBINT_LMAX="$user_input"
            ;;
        --dry-run)
            dry_run="__TRUE__"
            ;;
        --enable-tsan*)
            enable_tsan=$(read_enable $1)
            if [ $enable_tsan = "__INVALID__" ] ; then
                report_error "invalid value for --enable-tsan, please use yes or no"
                exit 1
            fi
            ;;
        --enable-gcc-master*)
            enable_gcc_master=$(read_enable $1)
            if [ $enable_gcc_master = "__INVALID__" ] ; then
                report_error "invalid value for --enable-gcc-master, please use yes or no"
                exit 1
            fi
            ;;
        --enable-libxsmm-master*)
            enable_libxsmm_master=$(read_enable $1)
            if [ $enable_libxsmm_master = "__INVALID__" ] ; then
                report_error "invalid value for --enable-libxsmm-master, please use yes or no"
                exit 1
            fi
            ;;
        --enable-omp*)
            enable_omp=$(read_enable $1)
            if [ $enable_omp = "__INVALID__" ] ; then
                report_error "invalid value for --enable-omp, please use yes or no"
                exit 1
            fi
            ;;
        --enable-cuda*)
            enable_cuda=$(read_enable $1)
            if [ $enable_cuda = "__INVALID__" ] ; then
                report_error "invalid value for --enable-cuda, please use yes or no"
                exit 1
            fi
            ;;
        --enable-cray*)
            enable_cray=$(read_enable $1)
            if [ $enable_cray = "__INVALID__" ] ; then
                report_error "invalid value for --enable-cray, please use yes or no"
                exit 1
            fi
            ;;
        --with-gcc*)
            with_gcc=$(read_with $1)
            ;;
        --with-cmake*)
            with_cmake=$(read_with $1)
            ;;
        --with-valgrind*)
            with_valgrind=$(read_with $1)
            ;;
        --with-mpich*)
            with_mpich=$(read_with $1)
            if [ $with_mpich != __DONTUSE__ ] ; then
                export MPI_MODE=mpich
            fi
            ;;
        --with-openmpi*)
            with_openmpi=$(read_with $1)
            if [ $with_openmpi != __DONTUSE__ ] ; then
                export MPI_MODE=openmpi
            fi
            ;;
        --with-intelmpi*)
            with_intelmpi=$(read_with $1)
            if [ $with_intelmpi != __DONTUSE__ ] ; then
                export MPI_MODE=intelmpi
            fi
            ;;
        --with-libint*)
            with_libint=$(read_with $1)
            ;;
        --with-libxc*)
            with_libxc=$(read_with $1)
            ;;
        --with-fftw*)
            with_fftw=$(read_with $1)
            ;;
        --with-reflapack*)
            with_reflapack=$(read_with $1)
            ;;
        --with-mkl*)
            with_mkl=$(read_with $1)
            if [ $with_mkl != __DONTUSE__ ] ; then
                export FAST_MATH_MODE=mkl
            fi
            ;;
        --with-acml*)
            with_acml=$(read_with $1)
            if [ $with_acml != __DONTUSE__ ] ; then
                export FAST_MATH_MODE=acml
            fi
            ;;
        --with-openblas*)
            with_openblas=$(read_with $1)
            if [ $with_openblas != __DONTUSE__ ] ; then
                export FAST_MATH_MODE=openblas
            fi
            ;;
        --with-scalapack*)
            with_scalapack=$(read_with $1)
            ;;
        --with-libsmm*)
            with_libsmm=$(read_with $1)
            ;;
        --with-libxsmm*)
            with_libxsmm=$(read_with $1)
            ;;
        --with-elpa*)
            with_elpa=$(read_with $1)
            ;;
        --with-ptscotch*)
            with_ptscotch=$(read_with $1)
            ;;
        --with-superlu*)
            with_superlu=$(read_with $1)
            ;;
        --with-pexsi*)
            with_pexsi=$(read_with $1)
            ;;
        --with-quip*)
            with_quip=$(read_with $1)
            ;;
        --with-plumed*)
            with_plumed=$(read_with $1)
            ;;
        --with-sirius*)
            with_sirius=$(read_with $1)
            ;;
        --with-gsl*)
            with_gsl=$(read_with $1)
            ;;
        --with-spglib*)
            with_spglib=$(read_with $1)
            ;;
        --with-hdf5*)
            with_hdf5=$(read_with $1)
            ;;
        --with-libvdwxc*)
            with_libvdwxc=$(read_with $1)
            ;;
        --with-spfft*)
            with_spfft=$(read_with $1)
            ;;
        --with-cosma*)
            with_cosma=$(read_with $1)
            ;;
        --help*)
            show_help
            exit 0
            ;;
        -h*)
            show_help
            exit 0
            ;;
        *)
            report_error "Unknown flag: $1"
            exit 1
            ;;
    esac
    shift
done

# consolidate settings after user input
export ENABLE_TSAN=$enable_tsan
export ENABLE_OMP=$enable_omp
export ENABLE_CUDA=$enable_cuda
export ENABLE_CRAY=$enable_cray
[ "$enable_gcc_master" = "__TRUE__" ] && export gcc_ver=master
[ "$enable_libxsmm_master" = "__TRUE__" ] && export libxsmm_ver=master
[ "$with_valgrind" != "__DONTUSE__"  ] && export ENABLE_VALGRIND="__TRUE__"

# ------------------------------------------------------------------------
# Check and solve known conflicts before installations proceed
# ------------------------------------------------------------------------

# GCC thread sanitizer conflicts
if [ $ENABLE_TSAN = "__TRUE__" ] ; then
    if [ "$with_openblas" != "__DONTUSE__" ] ; then
        echo "TSAN is enabled, cannot use openblas, we will use reflapack instead"
        [ "$with_reflapack" = "__DONTUSE__" ] && with_reflapack="__INSTALL__"
        export FAST_MATH_MODE=reflapack
    fi
    echo "TSAN is enabled, cannot use libsmm"
    with_libsmm="__DONTUSE__"
fi

# valgrind conflicts
if [ "$ENABLE_VALGRIND" = "__TRUE__" ] ; then
    if [ "$with_reflapack" = "__DONTUSE__" ] ; then
        echo "reflapack is automatically installed when valgrind is enabled"
        with_reflapack="__INSTALL__"
    fi
fi

# mpi library conflicts
if [ $MPI_MODE = no ] ; then
    if [ "$with_scalapack" != "__DONTUSE__"  ] ; then
        echo "Not using MPI, so scalapack is disabled."
        with_scalapack="__DONTUSE__"
    fi
    if [ "$with_elpa" != "__DONTUSE__" ] ; then
        echo "Not using MPI, so ELPA is disabled."
        with_elpa="__DONTUSE__"
    fi
    if [ "$with_pexi" != "__DONTUSE__" ] ; then
        echo "Not using MPI, so PEXSI is disabled."
        with_pexsi="__DONTUSE__"
    fi
    if [ "$with_sirius" != "__DONTUSE__" ] ; then
        echo "Not using MPI, so sirius is disabled"
        with_sirius="__DONTUSE__"
    fi
    if [ "$with_spfft" != "__DONTUSE__" ] ; then
        echo "Not using MPI, so spfft is disabled"
        with_spfft="__DONTUSE__"
    fi
    if [ "$with_cosma" != "__DONTUSE__" ] ; then
        echo "Not using MPI, so cosma is disabled"
        with_cosma="__DONTUSE__"
    fi
else
    # if gcc is installed, then mpi needs to be installed too
    if [ "$with_gcc" = "__INSTALL__" ] ; then
        echo "You have chosen to install GCC, therefore MPI libraries will have to be installed too"
        with_openmpi="__INSTALL__"
        with_mpich="__INSTALL__"
        with_intelmpi="__DONTUSE__"
    fi
fi

# If CUDA is enabled, make sure the GPU version has been defined
if [ $ENABLE_CUDA = __TRUE__ ] ; then
    if [ "$GPUVER" = no ] ; then
        report_error "CUDA enabled, please choose GPU architecture to compile for with --gpu-ver"
        exit 1
    fi
fi

# PESXI and its dependencies
if [ "$with_pexsi" = "__DONTUSE__" ] ; then
    if [ "$with_ptscotch" != "__DONTUSE__" ] ; then
        echo "Not using PEXSI, so PT-Scotch is disabled."
        with_ptscotch="__DONTUSE__"
    fi
    if [ "$with_superlu" != "__DONTUSE__" ] ; then
        echo "Not using PEXSI, so SuperLU-DIST is disabled."
        with_superlu="__DONTUSE__"
    fi
elif [ "$with_pexsi" = "__INSTALL__" ] ; then
    [ "$with_ptscotch" = "__DONTUSE__" ] && with_ptscotch="__INSTALL__"
    [ "$with_superlu" = "__DONTUSE__" ] && with_superlu="__INSTALL__"
else
    if [ "$with_ptscotch" = "__DONTUSE__" ] ; then
        report_error "For PEXSI to work you need a working PT-Scotch library use --with-ptscotch option to specify if you wish to install the library or specify its location."
        exit 1
    fi
    if [ "$with_superlu" = "__DONTUSE__" ] ; then
        report_error "For PEXSI to work you need a working SuperLU-DIST library use --with-superlu option to specify if you wish to install the library or specify its location."
        exit 1
    fi
fi

# spg library requires cmake.
if [ "$with_spglib" = "__INSTALL__" ] ; then
    [ "$with_cmake" = "__DONTUSE__" ] && with_cmake="__INSTALL__"
fi

# SIRIUS dependencies. Remove the gsl library from the dependencies if SIRIUS is not activated
if [ "$with_sirius" = "__INSTALL__" ] ; then
    if [ "$with_spfft" = "__DONTUSE__" ] ; then
        report_error "For SIRIUS to work you need a working spfft library use --with-spfft option to specify if you wish to install the library or specify its location."
        exit 1
    fi
    if [ "$with_gsl" = "__DONTUSE__" ] ; then
        report_error "For SIRIUS to work you need a working gsl library use --with-gsl option to specify if you wish to install the library or specify its location."
        exit 1
    fi
    if [ "$with_libxc" = "__DONTUSE__" ] ; then
        report_error "For SIRIUS to work you need a working libxc library use --with-libxc option to specify if you wish to install the library or specify its location."
        exit 1
    fi
    if [ "$with_fftw" = "__DONTUSE__" ] ; then
        report_error "For SIRIUS to work you need a working fftw library use --with-fftw option to specify if you wish to install the library or specify its location."
        exit 1
    fi
    if [ "$with_spglib" = "__DONTUSE__" ] ; then
        report_error "For SIRIUS to work you need a working spglib library use --with-spglib option to specify if you wish to install the library or specify its location."
        exit 1
    fi
    if [ "$with_hdf5" = "__DONTUSE__" ] ; then
        report_error "For SIRIUS to work you need a working hdf5 library use --with-hdf5 option to specify if you wish to install the library or specify its location."
        exit 1
    fi
fi

# ------------------------------------------------------------------------
# Preliminaries
# ------------------------------------------------------------------------

mkdir -p "$INSTALLDIR"

# variables used for generating cp2k ARCH file
export CP_DFLAGS=''
export CP_LIBS=''
export CP_CFLAGS='IF_OMP(-fopenmp|)'
export CP_LDFLAGS="-Wl,--enable-new-dtags"

# ------------------------------------------------------------------------
# Start writing setup file
# ------------------------------------------------------------------------
cat <<EOF > "$SETUPFILE"
#!/bin/bash
source "${SCRIPTDIR}/tool_kit.sh"
export CP2K_TOOLCHAIN_OPTIONS="${TOOLCHAIN_OPTIONS}"
EOF

# ------------------------------------------------------------------------
# Special settings for CRAY Linux Environment (CLE)
# ------------------------------------------------------------------------
if [ "$ENABLE_CRAY" = "__TRUE__" ] ; then
    echo "------------------------------------------------------------------------"
    echo "CRAY Linux Environment (CLE) is detected"
    echo "------------------------------------------------------------------------"
    # add cray paths to system search path
    export LIB_PATHS="CRAY_LD_LIBRARY_PATH ${LIB_PATHS}"
    # set compilers to CLE wrappers
    check_command cc
    check_command ftn
    check_command CC
    export CC=cc
    export FC=ftn
    export F77=ftn
    export F90=ftn
    export CXX=CC
    export MPICC=cc
    export MPIFC=ftn
    export MPIF77=ftn
    export MPIF90=ftn
    export MPICXX=CC
    # CRAY libsci should contains core math libraries, scalapack
    # doesn't need LDFLAGS or CFLAGS, nor do the one need to
    # explicitly link the math and scalapack libraries, as all is
    # taken care of by the cray compiler wrappers.
    if [ "$with_scalapack" = "__DONTUSE__" ] ; then
        export CP_DFLAGS="${CP_DFLAGS} IF_MPI(-D__SCALAPACK|)"
    fi
    case $MPI_MODE in
        mpich)
            if [ "$MPICH_DIR" ] ; then
                cray_mpich_include_path="$MPICH_DIR/include"
                cray_mpich_lib_path="$MPICH_DIR/lib"
                export INCLUDE_PATHS="$INCLUDE_PATHS cray_mpich_include_path"
                export LIB_PATHS="$LIB_PATHS cray_mpich_lib_path"
            fi
            if [ "$with_mpich" = "__DONTUSE__" ] ; then
                add_include_from_paths MPI_CFLAGS "mpi.h" $INCLUDE_PATHS
                add_include_from_paths MPI_LDFLAGS "libmpi.*" $LIB_PATHS
                export MPI_CFLAGS
                export MPI_LDFLAGS
                export MPI_LIBS=" "
                export CP_DFLAGS="${CP_DFLAGS} IF_MPI(-D__parallel -D__MPI_VERSION=3|)"
            fi
            ;;
        openmpi)
            if [ "$with_openmpi" = "__DONTUSE__" ] ; then
                add_include_from_paths MPI_CFLAGS "mpi.h" $INCLUDE_PATHS
                add_include_from_paths MPI_LDFLAGS "libmpi.*" $LIB_PATHS
                export MPI_CFLAGS
                export MPI_LDFLAGS
                export MPI_LIBS="-lmpi -lmpi_cxx"
                export CP_DFLAGS="${CP_DFLAGS} IF_MPI(-D__parallel -D__MPI_VERSION=3|)"
            fi
            ;;
        intelmpi)
            if [ "$with_intelmpi" = "__DONTUSE__" ] ; then
                with_gcc=__DONTUSE__
                add_include_from_paths MPI_CFLAGS "mpi.h" $INCLUDE_PATHS
                add_include_from_paths MPI_LDFLAGS "libmpi.*" $LIB_PATHS
                export MPI_CFLAGS
                export MPI_LDFLAGS
                export MPI_LIBS="-lmpi -lmpi_cxx"
                export CP_DFLAGS="${CP_DFLAGS} IF_MPI(-D__parallel -D__MPI_VERSION=3|)"
            fi
            ;;
    esac
    check_lib -lz
    check_lib -ldl
    export CRAY_EXTRA_LIBS="-lz -ldl"
    # the space is intentional, so that the variable is non-empty and
    # can pass require_env checks
    export SCALAPACK_LDFLAGS=" "
    export SCALAPACK_LIBS=" "
fi

# ------------------------------------------------------------------------
# Installing tools required for building CP2K and associated libraries
# ------------------------------------------------------------------------

echo "Compiling with $NPROCS processes."

# set environment for compiling compilers and tools required for CP2K
# and libraries it depends on
export CFLAGS=${CFLAGS:-"-O2 -g -Wno-error"}
export FFLAGS=${FFLAGS:-"-O2 -g -Wno-error"}
export FCLAGS=${FCLAGS:-"-O2 -g -Wno-error"}
export F90FLAGS=${F90FLAGS:-"-O2 -g -Wno-error"}
export F77FLAGS=${F77FLAGS:-"-O2 -g -Wno-error"}
export CXXFLAGS=${CXXFLAGS:-"-O2 -g -Wno-error"}

# Select the correct compute number based on the GPU architecture
case $GPUVER in
    K20X)
        export ARCH_NUM=35
        ;;
    K40)
        export ARCH_NUM=35
        ;;
    K80)
        export ARCH_NUM=37
        ;;
    P100)
        export ARCH_NUM=60
        ;;
    V100)
        export ARCH_NUM=70
        ;;
    no)
        export ARCH_NUM=no
        ;;
    *)
        report_error ${LINENO} \
        "--gpu-ver currently only supports K20X, K40, K80, P100, V100 as options"
esac

# write toolchain environment
export -p > "${INSTALLDIR}"/toolchain.env

# write toolchain config
echo "tool_list=\"${tool_list}\"" > "${INSTALLDIR}"/toolchain.conf
for ii in $package_list ; do
    install_mode="$(eval echo \${with_${ii}})"
    echo "with_${ii}=\"${install_mode}\"" >> "${INSTALLDIR}"/toolchain.conf
done


# ------------------------------------------------------------------------
# Build packages unless dry-run mode is enabled.
# ------------------------------------------------------------------------
if [ "$dry_run" == "__TRUE__" ] ; then
    echo "Wrote only configuration files (--dry-run)."
else
    ./scripts/install_gcc.sh
    ./scripts/setup_buildtools.sh
    ./scripts/install_cmake.sh
    ./scripts/install_valgrind.sh
    ./scripts/install_mpich.sh
    ./scripts/install_openmpi.sh
    ./scripts/install_intelmpi.sh
    ./scripts/install_mathlibs.sh
    ./scripts/install_fftw.sh
    ./scripts/install_spfft.sh
    ./scripts/install_libint.sh
    ./scripts/install_libxc.sh
    ./scripts/install_libsmm.sh
    ./scripts/install_libxsmm.sh
    ./scripts/install_scalapack.sh
    ./scripts/install_cosma.sh
    ./scripts/install_elpa.sh
    ./scripts/install_ptscotch.sh
    ./scripts/install_superlu.sh
    ./scripts/install_pexsi.sh
    ./scripts/install_quip.sh
    ./scripts/install_plumed.sh
    ./scripts/install_gsl.sh
    ./scripts/install_spglib.sh
    ./scripts/install_hdf5.sh
    ./scripts/install_libvdwxc.sh
    ./scripts/install_sirius.sh
    ./scripts/generate_arch_files.sh
fi

#EOF