mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
make_cp2k.sh: Add flags to enable/disable features selectively
"-ef all -df sirius -df deepmd" enables all feature except sirius and deepmdkit "-df all -ef libxc -ef tblite" disables all optional features except libxc and tblite
This commit is contained in:
Matthias Krack
parent
6f2c87018f
commit
0acacb5a85
4 changed files with 191 additions and 32 deletions
217
make_cp2k.sh
217
make_cp2k.sh
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@ -48,7 +48,7 @@
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# Authors: Matthias Krack (MK)
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# Version: 1.4
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# Version: 1.5
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# History: - Creation (19.12.2025, MK)
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# - Version 0.1: First working version (09.01.2026, MK)
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@ -65,6 +65,7 @@
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# - Version 1.2: Add option for static build (05.02.2026, MK)
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# - Version 1.3: Add CUDA GPU support (10.02.2026, MK)
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# - Version 1.4: Drop download of spack-packages (12.02.2026, MK)
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# - Version 1.5: Add flags to enable/disable features selectively (15.02.2026, MK)
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# Facilitate the deugging of this script
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set -uo pipefail
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@ -126,6 +127,12 @@ fi
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BUILD_DEPS="if_needed"
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BUILD_DEPS_ONLY="no"
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BUILD_TYPE="${BUILD_TYPE:-Release}"
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CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=ON" # all features are activated by default
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CMAKE_FEATURE_FLAGS="-DCP2K_BLAS_VENDOR=OpenBLAS" # LAPACK/BLAS from OpenBLAS by default
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CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_FFTW3=ON" # FFTW3 is always activated unless explicitly disabled
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CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_DLAF=OFF" # DLAF is deactivated by default
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CMAKE_FEATURE_FLAG_MPI="-DCP2K_USE_MPI=ON" # MPI is switched on by default
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CMAKE_FEATURE_FLAGS_GPU="-DCP2K_USE_SPLA_GEMM_OFFLOADING=ON"
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CRAY="no"
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CUDA_ARCH=0
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DISABLE_LOCAL_CACHE="no"
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@ -144,6 +151,7 @@ else
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fi
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REBUILD_CP2K="no"
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RUN_TEST="no"
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SED_PATTERN_LIST=""
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TESTOPTS=""
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USE_EXTERNALS="no"
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VERBOSE=0
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@ -177,12 +185,12 @@ while [[ $# -gt 0 ]]; do
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;;
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-cv | --cp2k_version)
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if (($# > 1)); then
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case "${2}" in
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case "${2,,}" in
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psmp | ssmp | ssmp-static)
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CP2K_VERSION="${2}"
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CP2K_VERSION="${2,,}"
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;;
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*)
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echo "ERROR: Invalid CP2K version \"${2}\" (choose psmp, ssmp, or ssmp-static)"
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echo "ERROR: Invalid CP2K version \"${2}\" specified (choose psmp, ssmp, or ssmp-static)"
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${EXIT_CMD} 1
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;;
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esac
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@ -191,7 +199,102 @@ while [[ $# -gt 0 ]]; do
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${EXIT_CMD} 1
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fi
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# Disable MPI for a serial CP2K binary
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[[ "${CP2K_VERSION}" == "ssmp"* ]] && MPI_MODE="no"
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if [[ "${CP2K_VERSION}" == "ssmp"* ]]; then
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MPI_MODE="no"
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CMAKE_FEATURE_FLAG_MPI="-DCP2K_USE_MPI=OFF"
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fi
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shift 2
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;;
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-df | --disable | --disable_feature | -ef | --enable | --enable_feature)
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if (($# > 1)); then
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case "${1}" in
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-df | --disable | --disable_feature)
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ON_OFF="OFF"
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SUBST="s/^ /#/'"
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;;
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-ef | --enable | --enable_feature)
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ON_OFF="ON"
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SUBST="s/#/ /'"
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;;
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esac
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case "${2,,}" in
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all)
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CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=${ON_OFF}"
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for package in adios2 cosma deepmdkit dftd4 dla-future dla-future-fortran \
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elpa greenx hdf5 libfabric libint libvdwxc libsmeagol libvori libxc \
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libxsmm mimic-mcl openpmd-api pace pexsi plumed py-torch sirius spfft \
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spglib spla tblite trexio; do
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"${package}@/ ${SUBST}"
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done
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;;
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ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | greenx | hdf5 | \
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libint2 | libvdwxc | libxc | libxsmm | mimic_mcl | openpmd | pexsi | \
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plumed | sirius | smeagol | spfft | spglib | spla | tblite | trexio | vori)
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CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${2^^}=${ON_OFF}"
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# Translate package selection to sed pattern
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case "${2,,}" in
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ace)
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"p${2,,}@/ ${SUBST}"
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;;
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cosma | libvdwxc | spfft | spla | sirius)
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"cosma@/ ${SUBST}"
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"libvdwxc@/ ${SUBST}"
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"spfft@/ ${SUBST}"
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"spla@/ ${SUBST}"
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"sirius@/ ${SUBST}"
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;;
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dftd4 | elpa | greenx | hdf5 | libxc | pexsi | plumed | spglib | tblite | trexio)
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}"
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;;
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deepmd)
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}kit@/ ${SUBST}"
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}"
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;;
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dlaf)
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"dla-future*@/ ${SUBST}"
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;;
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fftw3)
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"fftw@/ ${SUBST}"
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;;
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libint2)
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"libint@/ ${SUBST}"
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;;
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libxsmm)
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}"
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if [[ "${ON_OFF}" == "OFF" ]]; then
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"smm=${2,,}\"/ s/${2,,}/blas/'"
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fi
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;;
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mimic_mcl)
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"mimic-mcl@/ ${SUBST}"
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;;
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openpmd | adios2)
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"adios2@/ ${SUBST}"
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"openpmd-api@/ ${SUBST}"
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;;
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smeagol | vori)
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"lib${2,,}@/ ${SUBST}"
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;;
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esac
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;;
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cray_pm_accel_energy | cusolver_mp | spla_gemm_offloading | unified_memory)
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CMAKE_FEATURE_FLAGS_GPU+=" -DCP2K_USE_${2^^}=${ON_OFF}"
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;;
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dbm_gpu | elpa_gpu | grid_gpu | pw_gpu)
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CMAKE_FEATURE_FLAGS_GPU+=" -DCP2K_ENABLE_${2^^}=${ON_OFF}"
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;;
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none)
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# do nothing
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;;
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*)
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echo "ERROR: Unknown CP2K feature \"${2}\" specified"
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${EXIT_CMD} 1
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;;
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esac
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else
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echo "ERROR: No feature found for flag \"${1}\""
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${EXIT_CMD} 1
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fi
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shift 2
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;;
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-dlc | --disable_local_cache)
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@ -242,7 +345,7 @@ while [[ $# -gt 0 ]]; do
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GPU_MODEL="${2,,}"
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;;
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*)
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echo "ERROR: Invalid GPU model \"${2}\" specified (choose P100, V100, A100, H100 or none)"
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echo "ERROR: Unknown GPU model \"${2}\" specified (choose P100, V100, A100, H100 or none)"
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${EXIT_CMD} 1
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;;
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esac
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@ -290,10 +393,23 @@ while [[ $# -gt 0 ]]; do
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;;
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-mpi | --mpi_mode)
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if (($# > 1)); then
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MPI_MODE="${2}"
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case "${2,,}" in
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mpich | openmpi)
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CMAKE_FEATURE_FLAG_MPI="-DCP2K_USE_MPI=ON"
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MPI_MODE="${2,,}"
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;;
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no | none | off)
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CMAKE_FEATURE_FLAG_MPI="-DCP2K_USE_MPI=OFF"
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MPI_MODE="no"
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;;
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*)
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echo "ERROR: Unknown MPI mode \"${2}\" specified (choose mpich, openmpi, or no)"
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${EXIT_CMD} 1
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;;
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esac
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else
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echo "ERROR: No argument found for flag \"${1}\""
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echo " The MPI type is required (mpich | no | openmpi)"
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echo " The MPI mode is required (choose mpich, openmpi, or no)"
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${EXIT_CMD} 1
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fi
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shift 2
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@ -344,9 +460,23 @@ NUM_PROCS=$(awk '{print $1+0}' <<< "${NUM_PROCS}")
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# Check if we are working within a docker or podman container
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[[ -f /.dockerenv || -f /run/.containerenv ]] && IN_CONTAINER="yes" || IN_CONTAINER="no"
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export BUILD_DEPS BUILD_DEPS_ONLY BUILD_TYPE CRAY CUDA_ARCH DISABLE_LOCAL_CACHE GCC_VERSION GPU_MODEL
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export HAS_PODMAN IN_CONTAINER INSTALL_MESSAGE MPI_MODE NUM_PROCS REBUILD_CP2K RUN_TEST TESTOPTS
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export VERBOSE VERBOSE_FLAG VERBOSE_MAKEFILE
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# Assemble CMake feature flag list
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CMAKE_FEATURE_FLAGS="${CMAKE_FEATURE_FLAG_ALL} ${CMAKE_FEATURE_FLAG_MPI} ${CMAKE_FEATURE_FLAGS}"
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# Clean CMake feature flag list from repeated entries
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declare -A seen=()
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out=()
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for flag in ${CMAKE_FEATURE_FLAGS}; do
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[[ ${seen[${flag}]+_} ]] || {
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seen[${flag}]=1
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out+=("${flag}")
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}
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done
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CMAKE_FEATURE_FLAGS="$(printf '%s\n' "${out[*]}")"
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export BUILD_DEPS BUILD_DEPS_ONLY BUILD_TYPE CMAKE_FEATURE_FLAGS CMAKE_FEATURE_FLAGS_GPU CRAY CUDA_ARCH \
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DISABLE_LOCAL_CACHE GCC_VERSION GPU_MODEL HAS_PODMAN IN_CONTAINER INSTALL_MESSAGE MPI_MODE NUM_PROCS \
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REBUILD_CP2K RUN_TEST TESTOPTS VERBOSE VERBOSE_FLAG VERBOSE_MAKEFILE
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# Show help if requested
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if [[ "${HELP}" == "yes" ]]; then
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@ -356,7 +486,9 @@ if [[ "${HELP}" == "yes" ]]; then
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echo " [-bt | --build_type (Debug | Release | RelWithDebInfo)]"
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echo " [-cray]"
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echo " [-cv | --cp2k_version (psmp | ssmp | ssmp-static)]"
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echo " [-df | --disable | --disable_feature (all | FEATURE | PACKAGE | none)"
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echo " [-dlc | --disable_local_cache]"
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echo " [-ef | --enable | --enable_feature (all | FEATURE | PACKAGE | none)"
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echo " [-gm | -gpu | --gpu_model (P100 | V100 | A100 | H100 | none)]"
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echo " [-gv | --gcc_version (10 | 11 | 12 | 13 | 14 | 15 | 16)]"
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echo " [-h | --help]"
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@ -374,7 +506,9 @@ if [[ "${HELP}" == "yes" ]]; then
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echo " --build_type : Set preferred CMake build type (default: \"Release\")"
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echo " --cp2k_version : CP2K version to be built (default: \"psmp\")"
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echo " -cray : Use Cray specific spack configuration"
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echo " --disable_feature : Disable feature or package"
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echo " --disable_local_cache: CP2K version to be built (default: \"psmp\")"
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echo " --enable_feature : Enable feature or package (default: all)"
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echo " --help : Print this help information"
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echo " --gcc_version : Use the specified GCC version (default: automatically decided by spack)"
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echo " --gpu_model : Select GPU model (default: none)"
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@ -395,6 +529,13 @@ if [[ "${HELP}" == "yes" ]]; then
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echo " (see also --build_deps flag)"
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echo " - The folder ${CP2K_ROOT}/install is updated after each successful run"
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echo ""
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echo "Packages: all | ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | greenx | hdf5 | libint2 |"
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echo " libvdwcx | libxsmm | mimic_mcl | openpmd | pexsi | plumed | sirius | smeagol | spfft |"
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echo " spglib | spla | tblite | trexio | vori"
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echo ""
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echo "Features: cray_pm_accel_energy | cusolver_mp | dbm_gpu | elpa_gpu | grid_gpu | pw_gpu |"
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echo " spla_gemm_offloading | unified_memory"
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echo ""
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${EXIT_CMD}
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fi
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@ -429,6 +570,14 @@ if (($# > 0)); then
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echo "Remaining args =" "$@" "(not used)"
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fi
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echo ""
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echo "LD_LIBRARY_PATH = ${LD_LIBRARY_PATH:-}"
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echo ""
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echo "PATH = ${PATH:-}"
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echo ""
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echo "CMAKE_FEATURE_FLAGS = ${CMAKE_FEATURE_FLAGS}"
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echo ""
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((VERBOSE > 0)) && echo "SED_PATTERN_LIST = ${SED_PATTERN_LIST}"
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# Check if a valid number of processes is requested
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if ((NUM_PROCS < 1)); then
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@ -483,13 +632,19 @@ if ((CUDA_ARCH > 0)); then
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fi
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fi
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CMAKE_CUDA_FLAGS="-DCP2K_USE_ACCEL=CUDA"
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CMAKE_CUDA_FLAGS+=" -DCP2K_USE_SPLA_GEMM_OFFLOADING=ON"
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CMAKE_CUDA_FLAGS+=" -DCP2K_WITH_GPU=${GPU_MODEL}"
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CMAKE_CUDA_FLAGS+=" -DCMAKE_CUDA_ARCHITECTURES=${CUDA_ARCH}"
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CMAKE_CUDA_FLAGS+=" ${CMAKE_FEATURE_FLAGS_GPU}"
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out=()
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for flag in ${CMAKE_CUDA_FLAGS}; do
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[[ ${seen[${flag}]+_} ]] || {
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seen[${flag}]=1
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out+=("${flag}")
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}
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done
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CMAKE_CUDA_FLAGS="$(printf '%s\n' "${out[*]}")"
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echo "CMAKE_CUDA_FLAGS = ${CMAKE_CUDA_FLAGS}"
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[[ -n "${CUDA_VERSION:-}" ]] && echo "CUDA_VERSION = ${CUDA_VERSION}"
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echo "LD_LIBRARY_PATH = ${LD_LIBRARY_PATH}"
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echo "PATH = ${PATH}"
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echo ""
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else
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CMAKE_CUDA_FLAGS="-DCP2K_USE_ACCEL=OFF"
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@ -508,7 +663,7 @@ export CP2K_CONFIG_FILE="${SPACK_BUILD_PATH}/cp2k_deps_${CP2K_VERSION}.yaml"
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# If requested, remove the spack folder for (re)building all CP2K dependencies
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if [[ "${BUILD_DEPS}" == "always" ]]; then
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for folder in ${SPACK_BUILD_PATH}; do
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for folder in ${SPACK_BUILD_PATH} ${CP2K_ROOT}/build; do
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if [[ -d "${folder}" ]]; then
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echo "Removing folder \"${folder}\""
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rm -rf "${folder}"
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@ -629,16 +784,18 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
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fi
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# Prepare the CP2K spack configuration file
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sed -e "s|root: /opt/spack|root: ${SPACK_ROOT}/opt/spack|" \
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sed -E \
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-e "s|root: /opt/spack|root: ${SPACK_ROOT}/opt/spack|" \
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-e "/\"build_type=/s|build_type=[^\"]*|build_type=${BUILD_TYPE}|" \
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"${CP2K_ROOT}/tools/spack/cp2k_deps_${CP2K_VERSION}.yaml" > "${CP2K_CONFIG_FILE}"
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# Apply selected MPI type if needed
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# MPICH is selected by default for psmp and no change needed for ssmp
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if [[ "${MPI_MODE}" == "openmpi" ]]; then
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sed -E -e '/\s*-\s+"mpich@/ s/^ /#/' \
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-E -e '/\s*#\s*-\s+"openmpi@/ s/#/ /' \
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-E -e '/\s*-\s+mpich/ s/mpich$/openmpi/' \
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sed -E \
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-e '/\s*-\s+"mpich@/ s/^ /#/' \
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-e '/\s*#\s*-\s+"openmpi@/ s/#/ /' \
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-e '/\s*-\s+mpich/ s/mpich$/openmpi/' \
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-i "${CP2K_CONFIG_FILE}"
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fi
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@ -649,12 +806,16 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
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# Apply Cray specific adaptation of the spack configuration if requested
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if [[ "${CRAY}" == "yes" ]]; then
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sed -E -e '0,/\s*-\s+mpich/ s/mpich/cray-mpich/' \
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-E -e '/\s*-\s+"mpich@/ s/^ /#/' \
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-E -e '/\s*#\s*-\s+"cray-mpich@/ s/#/ /' \
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sed -E \
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-e '0,/\s*-\s+mpich/ s/mpich/cray-mpich/' \
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-e '/\s*-\s+"mpich@/ s/^ /#/' \
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-e '/\s*#\s*-\s+"cray-mpich@/ s/#/ /' \
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-i "${CP2K_CONFIG_FILE}"
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fi
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# Apply feature selection to spack configuration file
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eval sed -E "${SED_PATTERN_LIST}" -i "${CP2K_CONFIG_FILE}"
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# Find all compilers
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if ! spack compiler find; then
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echo "ERROR: The compiler detection of spack failed"
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@ -869,11 +1030,7 @@ if [[ ! -d "${CMAKE_BUILD_PATH}" ]]; then
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-DCMAKE_INSTALL_MESSAGE="${INSTALL_MESSAGE}" \
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-DCMAKE_SKIP_RPATH=ON \
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-DCMAKE_VERBOSE_MAKEFILE="${VERBOSE_MAKEFILE}" \
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-DCP2K_USE_EVERYTHING=ON \
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-DCP2K_USE_DLAF=OFF \
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-DCP2K_USE_LIBXSMM=ON \
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-DCP2K_USE_MPI=ON \
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-DCP2K_USE_OPENPMD=ON \
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${CMAKE_FEATURE_FLAGS} \
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-DCP2K_USE_PEXSI="${CP2K_USE_PEXSI}" \
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${CMAKE_CUDA_FLAGS} \
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-Werror=dev |&
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|
|
@ -889,11 +1046,7 @@ if [[ ! -d "${CMAKE_BUILD_PATH}" ]]; then
|
|||
-DCMAKE_INSTALL_MESSAGE="${INSTALL_MESSAGE}" \
|
||||
-DCMAKE_SKIP_RPATH=ON \
|
||||
-DCMAKE_VERBOSE_MAKEFILE="${VERBOSE_MAKEFILE}" \
|
||||
-DCP2K_USE_EVERYTHING=ON \
|
||||
-DCP2K_USE_DLAF=OFF \
|
||||
-DCP2K_USE_LIBXSMM=ON \
|
||||
-DCP2K_USE_MPI=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
${CMAKE_FEATURE_FLAGS} \
|
||||
${CMAKE_CUDA_FLAGS} \
|
||||
-Werror=dev |&
|
||||
tee "${CMAKE_BUILD_PATH}/cmake.log"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,7 @@
|
|||
# Spack environment file for an MPI parallel CP2K binary with all available dependencies
|
||||
|
||||
# Edit this file with care because it is automatically changed by the make_cp2k.sh script
|
||||
|
||||
spack:
|
||||
concretizer:
|
||||
unify: true
|
||||
|
|
|
|||
|
|
@ -1,5 +1,7 @@
|
|||
# Spack environment file for a serial statically linked CP2K binary with all available dependencies
|
||||
|
||||
# Edit this file with care because it is automatically changed by the make_cp2k.sh script
|
||||
|
||||
spack:
|
||||
concretizer:
|
||||
unify: true
|
||||
|
|
|
|||
|
|
@ -1,5 +1,7 @@
|
|||
# Spack environment file for a serial CP2K binary with all available dependencies
|
||||
|
||||
# Edit this file with care because it is automatically changed by the make_cp2k.sh script
|
||||
|
||||
spack:
|
||||
concretizer:
|
||||
unify: true
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue