diff --git a/tools/toolchain-spack/.gitignore b/tools/toolchain-spack/.gitignore
new file mode 100644
index 0000000000..fed9e093e8
--- /dev/null
+++ b/tools/toolchain-spack/.gitignore
@@ -0,0 +1,2 @@
+envs
+spack
diff --git a/tools/toolchain-spack/install_cp2k_toolchain.sh b/tools/toolchain-spack/install_cp2k_toolchain.sh
new file mode 100755
index 0000000000..f135b44365
--- /dev/null
+++ b/tools/toolchain-spack/install_cp2k_toolchain.sh
@@ -0,0 +1,485 @@
+#!/bin/sh -l
+# author: Tiziano Müller
+# SPDX-License-Identifier: MIT
+
+set -o errexit
+set -o nounset
+
+PYTHON=$(command -v python3 || true)
+if [ -z "${PYTHON}" ] ; then
+    echo "ERROR: the python3 executable could not be found, but is required for the complete build process"
+    exit 1
+fi
+
+CURL="$(command -v curl || true)"
+if [ -z "${CURL}" ] ; then
+    echo "ERROR: curl is missing, but required by Spack"
+    exit 1
+fi
+
+GIT="$(command -v git || true)"
+if [ -z "${GIT}" ] ; then
+    echo "ERROR: the git command is missing, but required by Spack"
+    exit 1
+fi
+
+SCRIPTDIR=$(CDPATH='' cd -- "$(dirname -- "$0")" && pwd)
+CP2KDIR="${SCRIPTDIR}/../.."
+SPACKDIR="${SCRIPTDIR}/spack"
+SPACKENVDIR="${SCRIPTDIR}/envs"
+
+AVAILABLE_VARIANTS="cosma elpa libint libxc pexsi plumed sirius"
+VARIANTS_REQUIRING_MPI="cosma elpa pexsi sirius"
+
+with_cosma="__INSTALL__"
+with_elpa="__INSTALL__"
+with_libint="__INSTALL__"
+with_libxc="__INSTALL__"
+with_libint="__INSTALL__"
+with_pexsi="__DONTUSE__"
+with_plumed="__DONTUSE__"
+with_sirius="__INSTALL__"
+
+mpi_provider="openmpi"
+lapack_provider="openblas"
+fftw_provider="fftw"
+scalapack_provider="netlib-scalapack"
+
+smm_driver="libxsmm"
+
+libint_lmax=5
+
+nprocs=$(nproc 2>/dev/null || echo 1)
+
+no_check_certificates=0
+
+parse_with_arg() {
+    # shellcheck disable=SC2039
+    # ... non-posix but almost all shells support it
+    local input_var="${1#--with*=}"
+    case "${input_var}" in
+        "$1"|install)
+            # lone --with-<kw> treated as --with-<kw>=install
+            echo "__INSTALL__"
+            ;;
+        system)
+            echo "__SYSTEM__"
+            ;;
+        no)
+            echo "__DONTUSE__"
+            ;;
+        *)
+            echo "${input_var}"
+            ;;
+    esac
+}
+
+usage() {
+    cat << eof
+install_cp2k_toolchain.sh: [args]
+
+    Install Spack environments with CP2K dependencies and generate corresponding CP2K arch files
+
+    -h, --help:                              Show this help screen
+    -j NPROC, --jobs NPROC                   Specifies the number of parallel build jobs.
+    --no-check-certificate                   Tell Spack to not validate HTTPS connection certificates.
+    --install-all                            Install all optional dependencies for CP2K, with mpich as MPI provider.
+    --mpi-mode=<mpich|openmpi|intelmpi|no>   Select the MPI provider, default: openmpi.
+    --math-mode<cray|mkl|openblas|reflapack> Select math providers, default: openblas (with fftw, netlib-scalapack)
+    --with-mpich/openmpi/intelmpi            Specify where to find an MPI provider (also switches the MPI provider)
+    --verbose                                Enable verbose logging
+eof
+}
+
+usage_error() {
+    echo "ERROR: $1"
+    usage
+    exit 1
+}
+
+configure_spack_env() {
+    # shellcheck disable=SC2039
+    local env="$1"
+    shift
+
+    # add all the other settings
+    while [ "$#" -ge 1 ]; do
+        "${SPACK}" --env-dir "${SPACKENVDIR}/${env}" config add "$1"
+        shift
+    done
+}
+
+while [ "$#" -ge 1 ] ; do
+    case "$1" in
+        -j|--jobs)
+            nprocs=$1
+            shift
+            ;;
+        --no-check-certificate)
+            no_check_certificates=1
+            ;;
+        --install-all)
+            # enable (almost) all variants
+            for variant in ${AVAILABLE_VARIANTS} ; do
+                eval "with_${variant}=__INSTALL__"
+            done
+            mpi_provider="mpich"
+            ;;
+        --mpi-mode=*)
+            case "${1#*=}" in
+                mpich)
+                    mpi_provider="mpich"
+                    ;;
+                openmpi)
+                    mpi_provider="openmpi"
+                    ;;
+                intelmpi)
+                    mpi_provider="intel-mpi"
+                    ;;
+                no)
+                    mpi_provider="none"
+                    ;;
+                *)
+                    usage_error "'$1' is not supported"
+                    ;;
+            esac
+            break
+            ;;
+        --math-mode=*)
+            case "${1#*=}" in
+                cray)
+                    lapack_provider="cray-libsci"
+                    fftw_provider="cray-libsci"
+                    scalapack_provider="cray-libsci"
+                    ;;
+                mkl)
+                    lapack_provider="intel-mkl"
+                    fftw_provider="intel-mkl"
+                    scalapack_provider="intel-mkl"
+                    ;;
+                openblas)
+                    lapack_provider="openblas"
+                    ;;
+                reflapack)
+                    lapack_provider="netlib-lapack"
+                    ;;
+                *)
+                    usage_error "'$1' is not supported"
+            esac
+            break
+            ;;
+        #--gpu-ver=*)
+        #    case "${1#*=}" in
+        #        K20X)
+        #            gpuver="K20X"
+        #            ;;
+        #        K40)
+        #            gpuver="K40"
+        #            ;;
+        #        K80)
+        #            gpuver="K80"
+        #            ;;
+        #        P100)
+        #            gpuver="P100"
+        #            ;;
+        #        V100)
+        #            gpuver="V100"
+        #            ;;
+        #        no)
+        #            gpuver="no"
+        #            ;;
+        #        *)
+        #            usage_error "'$1' is not supported"
+        #    esac
+        #    ;;
+        --libint-lmax=*)
+            libint_lmax="${1#*=}"
+            ;;
+        --with-mpich*)
+            with_mpich=$(parse_with_arg "$1")
+            if [ "${with_mpich}" != __DONTUSE__ ] ; then
+                mpi_provider="mpich"
+            fi
+            ;;
+        --with-openmpi*)
+            with_openmpi=$(parse_with_arg "$1")
+            if [ "${with_openmpi}" = __INSTALL__ ] ; then
+                mpi_provider="openmpi"
+            elif [ "${with_openmpi}" = __DONTUSE__ ] ; then
+                if [ "${mpi_provider}" = none ] || [ "${mpi_provider}" = openmpi ] ; then
+                    echo "ERROR: an MPI library is required to build CP2K since you didn't pass --mpi-mode=no"
+                    mpi_provider="openmpi"
+                fi
+            else
+                echo "ERROR: explicitly requesting a system library or setting a path is not yet supported (for $1)"
+                exit 1
+            fi
+            ;;
+        --with-intelmpi*)
+            with_intelmpi=$(parse_with_arg "$1")
+            if [ "${with_intelmpi}" = __INSTALL__ ] ; then
+                mpi_provider="intel-mpi"
+            elif [ "${with_intelmpi}" = __DONTUSE__ ] ; then
+                if [ "${mpi_provider}" = "intel-mpi" ] ; then
+                    mpi_provider="openmpi"
+                fi
+            else
+                echo "ERROR: explicitly requesting a system library or setting a path is not yet supported (for $1)"
+                exit 1
+            fi
+            ;;
+        --with-fftw*)
+            with_fftw=$(parse_with_arg "$1")
+            if [ "${with_fftw}" = __INSTALL__ ] ; then
+                fftw_provider="fftw"
+            elif [ "${with_fftw}" = __DONTUSE__ ] ; then
+                if [ "${fftw_provider}" = "fftw" ] ; then
+                    echo "ERROR: an FFTW library is required to build CP2K, please use --math-mode to switch the provider."
+                    exit 1
+                fi
+            else
+                echo "ERROR: explicitly requesting a system library or setting a path is not yet supported (for $1)"
+                exit 1
+            fi
+            ;;
+        --with-reflapack*)
+            with_reflapack=$(parse_with_arg "$1")
+            if [ "${with_reflapack}" = __INSTALL__ ] ; then
+                lapack_provider="netlib-lapack"
+            elif [ "${with_reflapack}" = __DONTUSE__ ] ; then
+                if [ "${lapack_provider}" = "netlib-lapack" ] ; then
+                    echo "ERROR: a BLAS/LAPACK implementation is required to build CP2K, please use --math-mode"
+                    echo "       or one of the --with-mkl/openblas options to switch the provider."
+                    exit 1
+                fi
+            else
+                echo "ERROR: explicitly requesting a system library or setting a path is not yet supported (for $1)"
+                exit 1
+            fi
+            ;;
+        --with-mkl*)
+            with_mkl=$(parse_with_arg "$1")
+            if [ "${with_mkl}" = __INSTALL__ ] ; then
+                lapack_provider="intel-mkl"
+                scalapack_provider="intel-mkl"
+                fftw_provider="intel-mkl"
+            elif [ "${with_mkl}" = __DONTUSE__ ] ; then
+                if [ "${lapack_provider}" = "intel-mkl" ] || [ "${fftw_provider}" = "intel-mkl" ] || [ "${scalapack_provider}" = "intel-mkl" ] ; then
+                    echo "ERROR: please use --math-mode to switch to a different math provider (MKL is specified for at least one of LAPACK, FFTW, ScaLAPACK)."
+                    exit 1
+                fi
+            else
+                echo "ERROR: explicitly requesting a system library or setting a path is not yet supported (for $1)"
+                exit 1
+            fi
+            ;;
+        --with-openblas*)
+            with_openblas=$(parse_with_arg "$1")
+            if [ "${with_openblas}" = __INSTALL__ ] ; then
+                lapack_provider="openblas"
+            elif [ "${with_openblas}" = __DONTUSE__ ] ; then
+                if [ "${lapack_provider}" = "openblas" ] ; then
+                    echo "ERROR: a BLAS/LAPACK implementation is required to build CP2K, please use --math-mode"
+                    echo "       or one of the --with-mkl/reflapack options to switch the provider."
+                    exit 1
+                fi
+            else
+                echo "ERROR: explicitly requesting a system library or setting a path is not yet supported (for $1)"
+                exit 1
+            fi
+            ;;
+        --with-scalapack*)
+            with_scalapack=$(parse_with_arg "$1")
+            if [ "${with_scalapack}" = __INSTALL__ ] ; then
+                scalapack_provider="netlib-scalapack"
+            elif [ "${with_scalapack}" = __DONTUSE__ ] ; then
+                if [ "${scalapack_provider}" = "netlib-scalapack" ] && [ "${mpi_provider}" != "none" ] ; then
+                    echo "ERROR: a ScaLAPACK implementation is required to build CP2K with MPI, use --mpi-mode=no"
+                    echo "       to disable MPI or the --with-mkl option to switch the provider."
+                    exit 1
+                fi
+            else
+                echo "ERROR: explicitly requesting a system library or setting a path is not yet supported (for $1)"
+                exit 1
+            fi
+            ;;
+        --with-libxsmm*)
+            with_libxsmm=$(parse_with_arg "$1")
+            if [ "${with_libxsmm}" = "__DONTUSE__" ] ; then
+                smm_driver="libxsmm"
+            elif [ "${with_libxsmm}" = "__INSTALL__" ] ; then
+                smm_driver="blas"
+            else
+                echo "ERROR: explicitly requesting a system library or setting a path is not yet supported (for $1)"
+                exit 1
+            fi
+            ;;
+        --with-libint*)
+            # shellcheck disable=SC2034
+            with_libint=$(parse_with_arg "$1")
+            ;;
+        --with-libxc*)
+            # shellcheck disable=SC2034
+            with_libxc=$(parse_with_arg "$1")
+            ;;
+        --with-elpa*)
+            # shellcheck disable=SC2034
+            with_elpa=$(parse_with_arg "$1")
+            ;;
+        --with-pexsi*)
+            # shellcheck disable=SC2034
+            with_pexsi=$(parse_with_arg "$1")
+            ;;
+        --with-plumed*)
+            # shellcheck disable=SC2034
+            with_plumed=$(parse_with_arg "$1")
+            ;;
+        --with-sirius*)
+            # shellcheck disable=SC2034
+            with_sirius=$(parse_with_arg "$1")
+            ;;
+        --with-cosma*)
+            # shellcheck disable=SC2034
+            with_cosma=$(parse_with_arg "$1")
+            ;;
+        --verbose)
+            set -x
+            ;;
+        -h|--help|-*)
+            usage
+            exit 0
+            ;;
+        *)
+            break
+            ;;
+        # --with-gcc*)   # TODO: bootstrapping the compiler (and possibly also the binutils) needs more work
+        #--with-cmake*)  # TODO: implement ignoring installed CMake and manually setting up an external
+        #                  TODO: separate tools need additional installation steps:
+        # --with-valgrind*)
+        #--enable-cuda*)
+        #--enable-cray*)
+        #--with-spglib*)  # not a variant for CP2K in spack
+        #--with-quip*)  # not available in Spack
+    esac
+    shift
+done
+
+cp2k_variants="lmax=${libint_lmax} smm=${smm_driver}"
+cp2k_variants_mpi_only=""
+
+for variant in ${AVAILABLE_VARIANTS} ; do
+    val=$(eval "echo \${with_${variant}}")
+
+    if [ "${val}" = "__INSTALL__" ] ; then
+        prefix="+"
+    elif [ "${val}" = "__DONTUSE__" ] ; then
+        prefix="~"
+    else
+        echo "ERROR: explicitly requesting a system library or setting a path is not yet supported (for --with-${variant})"
+        exit 1
+    fi
+
+    if [ "${VARIANTS_REQUIRING_MPI#*${variant}}" = "${VARIANTS_REQUIRING_MPI}" ] ; then
+        cp2k_variants="${cp2k_variants} ${prefix}${variant}"
+    else
+        cp2k_variants_mpi_only="${cp2k_variants_mpi_only} ${prefix}${variant}"
+    fi
+done
+
+if [ "${lapack_provider}" = "netlib-lapack" ] ; then
+    blas_provider="netlib-xblas"
+else
+    blas_provider="${lapack_provider}"
+fi
+
+if [ -d "${SPACKDIR}" ] ; then
+    echo "Found a Spack installation, updating..."
+    # -C was introduced in git 1.8.5 (Q4 2013)
+    git -C "${SPACKDIR}" pull
+else
+    git clone --depth=1 https://github.com/spack/spack.git "${SPACKDIR}"
+fi
+
+SPACK=$(PATH="${SPACKDIR}/bin:${PATH}" command -v spack)
+SPACK_ARGS=""
+
+if [ ${no_check_certificates} -eq 1 ] ; then
+    SPACK_ARGS="${SPACK_ARGS} --insecure"
+fi
+
+echo "Let 'spack' detect system-packages to be used..."
+# do it on the site-scope to avoid touching a users Spack config,
+# also, if there is a user/system-provided Spack, do not run this
+"${SPACK}" external find --scope site
+
+ # workaround Spack issue https://github.com/spack/spack/issues/4635
+"${SPACK}" config --scope site rm packages:cmake
+
+# TODO: if there is already a Spack environment/command avvailable, we should setup a chained installation instead
+
+echo "Installing non-MPI environment..."
+if [ ! -d "${SPACKENVDIR}/ssmp" ] ; then
+    "${SPACK}" env create -d "${SPACKENVDIR}/ssmp"
+else
+    echo "Existing environment found, reconfiguring..."
+fi
+configure_spack_env "ssmp" \
+    "config:build_language:C.UTF-8" \
+    "packages:all:providers:fftw-api:[${fftw_provider}]" \
+    "packages:all:providers:blas:[${blas_provider}]" \
+    "packages:all:providers:lapack:[${lapack_provider}]" \
+    "packages:cp2k:variants:${cp2k_variants} ~mpi" \
+    "packages:fftw:variants:+openmp" \
+    "packages:openblas:variants:threads=openmp"
+
+if [ "${mpi_provider}" = none ] ; then
+    # avoid installing MPI also in the non-MPI environment if fftw is pulled-in
+    # note: fftw builds 2 sets of libs with +mpi
+    configure_spack_env "ssmp" \
+        "packages:fftw:variants:+openmp ~mpi"
+fi
+
+echo "Installing packages..."
+"${SPACK}" --env-dir "${SPACKENVDIR}/ssmp" dev-build -j "${nprocs}" -d "${CP2KDIR}" --quiet --until edit cp2k@master
+echo "Generating environment setup file..."
+"${SPACK}" --env-dir "${SPACKENVDIR}/ssmp" build-env --dump "${SPACKENVDIR}/ssmp/setup" cp2k@master --
+
+if [ "${mpi_provider}" != none ] ; then
+    echo "Installing MPI environment..."
+    if [ ! -d "${SPACKENVDIR}/psmp" ] ; then
+        "${SPACK}" env create -d "${SPACKENVDIR}/psmp"
+    else
+        echo "Existing environment found, reconfiguring..."
+    fi
+    configure_spack_env "psmp" \
+        "config:build_language:C.UTF-8" \
+        "packages:all:providers:fftw-api:[${fftw_provider}]" \
+        "packages:all:providers:blas:[${lapack_provider}]" \
+        "packages:all:providers:lapack:[${blas_provider}]" \
+        "packages:all:providers:mpi:[${mpi_provider}]" \
+        "packages:all:providers:scalapack:[${scalapack_provider}]" \
+        "packages:cp2k:variants:${cp2k_variants} ${cp2k_variants_mpi_only ${cp2k_variants_mpi_only}}" \
+        "packages:fftw:variants:+openmp" \
+        "packages:openblas:variants:threads=openmp"
+
+    echo "Installing packages..."
+    "${SPACK}" --env-dir "${SPACKENVDIR}/psmp" dev-build -j "${nprocs}" -d "${CP2KDIR}" --quiet --until edit cp2k@master
+    echo "Generating environment setup file..."
+    "${SPACK}" --env-dir "${SPACKENVDIR}/psmp" build-env --dump "${SPACKENVDIR}/psmp/setup" cp2k@master --
+fi
+
+# shellcheck disable=SC2016
+ARCH=$("${SPACK}" arch)-$("${SPACK}" --env-dir "${SPACKENVDIR}/ssmp" build-env cp2k@master -- sh -c 'echo ${SPACK_COMPILER_SPEC%%@*}')
+
+echo "Building environments using Spack finished successfully..."
+echo "To build the single-node implementation of CP2K, run:"
+echo ""
+echo "    source \"${SPACKENVDIR}/ssmp/setup\""
+echo "    make -j${nprocs} ARCH=${ARCH} VERSION=ssmp"
+if [ "${mpi_provider}" != none ] ; then
+    echo ""
+    echo "To build the multi-node (MPI) implementation of CP2K, run:"
+    echo ""
+    echo "    source \"${SPACKENVDIR}/psmp/setup\""
+    echo "    make -j${nprocs} ARCH=${ARCH} VERSION=psmp"
+fi