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Remove CMake build presets

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Rocco Meli 2025-03-14 10:54:56 +01:00 • committed by GitHub
parent 0991fe12da
commit d69d436dea
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2 changed files with 35 additions and 199 deletions
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147
CMakeLists.txt
View file

@ -97,41 +97,47 @@ option(CMAKE_POSITION_INDEPENDENT_CODE "Enable position independent code" ON)
option(CP2K_ENABLE_CONSISTENCY_CHECKS
"Check that the list of compiled files and files contained in src match"
OFF)
option(CP2K_USE_DFTD4 "Enable dispersion coorections DFTD4" OFF)
option(CP2K_USE_DEEPMD "Enable DeePMD" OFF)
option(CP2K_USE_SIRIUS "Enable plane wave dft calculations with sirius" OFF)
option(CP2K_USE_DFTD4 "Enable dispersion corrections with DFTD4" ON)
option(CP2K_USE_DEEPMD "Enable DeePMD" ON)
option(CP2K_USE_FFTW3 "Use fftw3 for the calculating fast fourier transforms"
ON)
option(CP2K_USE_MPI "Enable MPI support" ON)
option(CP2K_USE_ELPA "Enable elpa support" OFF)
option(CP2K_USE_COSMA "COSMA is a drop in replacement of scalapack dgemm" OFF)
option(CP2K_USE_LIBINT2 "Enable libint2 support" OFF)
option(CP2K_USE_PLUMED "Enable plumed2 support" OFF)
option(CP2K_USE_VORI "Enable libvori support" OFF)
option(CP2K_USE_SPGLIB "Enable spglib support" OFF)
option(CP2K_USE_LIBXC "Enable libxc support" OFF)
option(CP2K_USE_LIBTORCH "Enable libtorch support" OFF)
option(CP2K_USE_LIBINT2 "Enable libint2 support" ON)
option(CP2K_USE_VORI "Enable libvori support" ON)
option(CP2K_USE_SPGLIB "Enable spglib support" ON)
option(CP2K_USE_LIBXC "Enable libxc support" ON)
option(CP2K_USE_LIBTORCH "Enable libtorch support" ON)
option(CP2K_USE_STATIC_BLAS "Link against static version of BLAS/LAPACK" OFF)
option(CP2K_USE_SPLA
"Use SPLA offloading gemm feature to the GPU if it is beneficial. " OFF)
option(
CP2K_USE_DLAF
"Use DLA-Future for Cholesky decompositions and the solution of eigenvalue problems"
OFF)
option(CP2K_USE_GRPP "Enable libgrpp support" OFF)
option(CP2K_USE_TREXIO "Enable trexio support" OFF)
option(CP2K_USE_HDF5 "Enable HDF5 support" OFF)
option(CP2K_USE_LIBSMEAGOL "Enable libsmeagol support" OFF)
option(CP2K_USE_GRPP "Enable libgrpp support" ON)
option(CP2K_USE_TREXIO "Enable trexio support" ON)
option(CP2K_USE_HDF5 "Enable HDF5 support" ON)
option(BUILD_SHARED_LIBS "Build cp2k shared library" ON)
option(
CP2K_USE_FFTW3_WITH_MKL
"MKL has its own compatible implementation of the fftw library. This option, when ON, will use the separate and original fftw library."
OFF)
cmake_dependent_option(CP2K_USE_LIBXSMM "Use libxsmm for small gemms" OFF
"NOT CP2K_USE_ACCEL MATCHES \"OPENCL\"" ON)
# MPI-enabled options
cmake_dependent_option(CP2K_USE_COSMA "Enable COSMA support" ON "CP2K_USE_MPI"
OFF)
cmake_dependent_option(CP2K_USE_DLAF "Enable DLA-Future support" ON
"CP2K_USE_MPI" OFF)
cmake_dependent_option(CP2K_USE_ELPA "Enable ELPA support" ON "CP2K_USE_MPI"
OFF)
cmake_dependent_option(CP2K_USE_LIBSMEAGOL "Enable libSMEAGOL support" ON
"CP2K_USE_MPI" OFF)
cmake_dependent_option(CP2K_USE_MPI_F08 "Enable MPI Fortran 2008 interface" ON
"CP2K_USE_MPI" OFF)
cmake_dependent_option(CP2K_USE_PLUMED "Enable PLUMED2 support" ON
"CP2K_USE_MPI" OFF)
cmake_dependent_option(CP2K_USE_SIRIUS "Enable SIRIUS support" ON
"CP2K_USE_MPI" OFF)
cmake_dependent_option(CP2K_USE_SPLA "Enable SPLA support" ON "CP2K_USE_MPI"
OFF)
cmake_dependent_option(CP2K_USE_LIBVDWXC "Enable libvdwxc support WITH SIRIUS"
cmake_dependent_option(CP2K_USE_LIBXSMM "Enable libxsmm support" ON
"NOT CP2K_USE_ACCEL MATCHES \"OPENCL\"" ON)
cmake_dependent_option(CP2K_USE_LIBVDWXC "Enable libvdwxc support with SIRIUS"
ON "CP2K_USE_SIRIUS" OFF)
cmake_dependent_option(
@ -155,13 +161,11 @@ cmake_dependent_option(
"CP2K_USE_ACCEL MATCHES \"HIP\"" OFF)
cmake_dependent_option(CP2K_ENABLE_ELPA_OPENMP_SUPPORT
"Enable elpa openmp support" ON "CP2K_USE_ELPA" OFF)
"Enable ELPA OpenMP support" ON "CP2K_USE_ELPA" OFF)
cmake_dependent_option(CP2K_ENABLE_FFTW3_OPENMP_SUPPORT
"Enable FFTW openmp support" ON "CP2K_USE_FFTW3" OFF)
"Enable FFTW OpenMP support" ON "CP2K_USE_FFTW3" OFF)
cmake_dependent_option(CP2K_ENABLE_FFTW3_THREADS_SUPPORT
"Enable FFTW THREADS support" OFF "CP2K_USE_FFTW3" OFF)
cmake_dependent_option(CP2K_USE_MPI_F08 "Enable MPI Fortran 2008 interface" OFF
"CP2K_USE_MPI" OFF)
"Enable FFTW threads support" OFF "CP2K_USE_FFTW3" OFF)
cmake_dependent_option(
CP2K_USE_CUSOLVER_MP
@ -191,77 +195,10 @@ if(NOT ${CP2K_SCALAPACK_VENDOR} IN_LIST CP2K_SCALAPACK_VENDOR_LIST)
message(FATAL_ERROR "Invalid scalapack vendor backend")
endif()
set(CP2K_BUILD_OPTIONS_LIST "CUSTOM" "DEFAULT" "MINIMAL" "FULL" "SERIAL")
set(CP2K_BUILD_OPTIONS
"CUSTOM"
CACHE
STRING
"Build cp2k with a predefined set of dependencies. The default setting is full user control"
)
set_property(CACHE CP2K_BUILD_OPTIONS PROPERTY STRINGS
${CP2K_BUILD_OPTIONS_LIST})
set(CP2K_DATA_DIR
"default"
CACHE STRING "Set the location for cp2k data")
string(TOUPPER ${CP2K_BUILD_OPTIONS} cp2k_build_options_up)
if(NOT ${cp2k_build_options_up} IN_LIST CP2K_BUILD_OPTIONS_LIST)
message(FATAL_ERROR "Invalid value for cp2k build options")
endif()
if(${cp2k_build_options_up} STREQUAL "MINIMAL")
set(CP2K_USE_FFTW3 ON)
set(CP2K_USE_MPI ON)
endif()
if(${cp2k_build_options_up} STREQUAL "FULL")
set(CP2K_USE_FFTW3 ON)
set(CP2K_USE_MPI ON)
set(CP2K_USE_DFTD4 ON)
set(CP2K_USE_SIRIUS ON)
set(CP2K_USE_LIBXSMM ON)
set(CP2K_USE_VORI ON)
set(CP2K_USE_COSMA ON)
set(CP2K_USE_SPLA ON)
set(CP2K_USE_LIBXC ON)
set(CP2K_USE_LIBINT2 ON)
set(CP2K_USE_ELPA ON)
set(CP2K_USE_SPGLIB ON)
set(CP2K_USE_LIBTORCH ON)
set(CP2K_USE_HDF5 ON)
set(CP2K_USE_LIBGRPP ON)
set(CP2K_USE_TREXIO ON)
endif()
if(${cp2k_build_options_up} STREQUAL "SERIAL")
set(CP2K_USE_FFTW3 ON)
set(CP2K_USE_MPI OFF)
set(CP2K_USE_SIRIUS ON)
set(CP2K_USE_LIBXSMM ON)
set(CP2K_USE_VORI ON)
set(CP2K_USE_COSMA ON)
set(CP2K_USE_SPLA ON)
set(CP2K_USE_LIBXC ON)
set(CP2K_USE_LIBINT2 ON)
set(CP2K_USE_ELPA ON)
set(CP2K_USE_SPGLIB ON)
set(CP2K_USE_LIBTORCH ON)
endif()
if(${cp2k_build_options_up} STREQUAL "DEFAULT")
set(CP2K_USE_FFTW3 ON)
set(CP2K_USE_MPI ON)
set(CP2K_USE_SIRIUS ON)
set(CP2K_USE_COSMA ON)
set(CP2K_USE_LIBXSMM ON)
set(CP2K_USE_LIBXC ON)
set(CP2K_USE_LIBINT2 ON)
set(CP2K_USE_SPGLIB ON)
endif()
# ##############################################################################
# gpu related options
# ##############################################################################
@ -412,24 +349,6 @@ Intel MPI compiler wrappers. Check the INSTALL.md for more information.")
" Please use a newer version of OpenMPI or switch to MPICH if you plan on using MPI-RMA."
)
endif()
else()
if(CP2K_USE_SIRIUS
OR CP2K_USE_COSMA
OR CP2K_USE_SPLA
OR CP2K_USE_ELPA
OR CP2K_USE_PLUMED)
message(
WARNING
"SIRIUS, COSMA, SPLA, and ELPA require MPI support.\n"
"Either set -DCP2K_USE_MPI to ON or turn the following dependencies off\n\n"
"List of dependencies with mpi support\n")
foreach(__libs sirius COSMA SPLA ELPA PLUMED)
if(CP2K_USE_${__libs})
message(WARNING " - ${__libs}")
endif()
endforeach()
message(FATAL_ERROR " -- ")
endif()
endif()
# BLAS & LAPACK, PkgConfig

87
cmake/cmake_cp2k.sh
View file

@ -37,6 +37,7 @@ cd build || return 1
# TODO: Reconcile PROFILE/VERSION with CP2K_BUILD_OPTIONS in CMakeLists.txt
if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
# PyTorch's TorchConfig.cmake is buried in the Python site-packages directory
# TODO: DeepMD-kit is not available in the Spack environment (yet)
export Torch_DIR="/opt/spack/var/spack/environments/myenv/spack-env/view/lib/python3.11/site-packages/torch/share/cmake/Torch"
cmake \
-GNinja \
@ -46,27 +47,7 @@ if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR="OpenBLAS" \
-DCP2K_SCALAPACK_VENDOR="GENERIC" \
-DCP2K_USE_LIBINT2=ON \
-DCP2K_USE_LIBXC=ON \
-DCP2K_USE_FFTW3=ON \
-DCP2K_USE_HDF5=ON \
-DCP2K_USE_SPGLIB=ON \
-DCP2K_USE_VORI=ON \
-DCP2K_USE_MPI=ON \
-DCP2K_USE_MPI_F08=ON \
-DCP2K_USE_LIBXSMM=ON \
-DCP2K_USE_PLUMED=ON \
-DCP2K_USE_SPLA=ON \
-DCP2K_USE_ELPA=ON \
-DCP2K_USE_COSMA=ON \
-DCP2K_USE_SIRIUS=ON \
-DCP2K_USE_LIBVDWXC=ON \
-DCP2K_USE_GRPP=ON \
-DCP2K_USE_TREXIO=ON \
-DCP2K_USE_LIBTORCH=ON \
-DCP2K_USE_DLAF=ON \
-DCP2K_USE_DFTD4=ON \
-DCP2K_USE_LIBSMEAGOL=ON \
-DCP2K_USE_DEEPMD=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
@ -78,22 +59,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "ssmp" ]]; then
-DCMAKE_INSTALL_LIBDIR=lib \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_USE_COSMA=OFF \
-DCP2K_USE_DEEPMD=ON \
-DCP2K_USE_DFTD4=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_FFTW3=ON \
-DCP2K_USE_GRPP=ON \
-DCP2K_USE_HDF5=ON \
-DCP2K_USE_LIBINT2=ON \
-DCP2K_USE_LIBTORCH=ON \
-DCP2K_USE_LIBXC=ON \
-DCP2K_USE_LIBXSMM=ON \
-DCP2K_USE_MPI=OFF \
-DCP2K_USE_MPI_F08=OFF \
-DCP2K_USE_SPGLIB=ON \
-DCP2K_USE_TREXIO=ON \
-DCP2K_USE_VORI=ON \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
@ -105,16 +71,8 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "sdbg" ]]; then
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_DEBUG_MODE=ON \
-DCP2K_USE_COSMA=OFF \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_FFTW3=ON \
-DCP2K_USE_LIBINT2=ON \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_LIBXC=ON \
-DCP2K_USE_MPI=OFF \
-DCP2K_USE_MPI_F08=OFF \
-DCP2K_USE_SPGLIB=ON \
-DCP2K_USE_VORI=ON \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
@ -126,27 +84,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then
-DCMAKE_INSTALL_LIBDIR=lib \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_USE_COSMA=ON \
-DCP2K_USE_DEEPMD=ON \
-DCP2K_USE_DFTD4=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_ELPA=ON \
-DCP2K_USE_FFTW3=ON \
-DCP2K_USE_GRPP=ON \
-DCP2K_USE_HDF5=ON \
-DCP2K_USE_LIBINT2=ON \
-DCP2K_USE_LIBSMEAGOL=ON \
-DCP2K_USE_LIBTORCH=ON \
-DCP2K_USE_LIBXC=ON \
-DCP2K_USE_LIBXSMM=ON \
-DCP2K_USE_MPI=ON \
-DCP2K_USE_MPI_F08=ON \
-DCP2K_USE_PLUMED=ON \
-DCP2K_USE_SIRIUS=ON \
-DCP2K_USE_SPGLIB=ON \
-DCP2K_USE_SPLA=ON \
-DCP2K_USE_TREXIO=ON \
-DCP2K_USE_VORI=ON \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
@ -160,14 +98,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then
-DCP2K_DEBUG_MODE=ON \
-DCP2K_USE_COSMA=OFF \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_FFTW3=ON \
-DCP2K_USE_LIBINT2=ON \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_LIBXC=ON \
-DCP2K_USE_MPI=ON \
-DCP2K_USE_MPI_F08=ON \
-DCP2K_USE_SPGLIB=ON \
-DCP2K_USE_VORI=ON \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?
@ -180,16 +111,9 @@ elif [[ "${PROFILE}" == "ubuntu" ]] && [[ "${VERSION}" == "ssmp" ]]; then
-DCMAKE_BUILD_TYPE="RelWithDebInfo" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_USE_COSMA=OFF \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_FFTW3=ON \
-DCP2K_USE_LIBINT2=ON \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_LIBXC=OFF \
-DCP2K_USE_LIBXSMM=ON \
-DCP2K_USE_HDF5=ON \
-DCP2K_USE_MPI=OFF \
-DCP2K_USE_MPI_F08=OFF \
-DCP2K_USE_SPGLIB=OFF \
-DCP2K_USE_VORI=OFF \
-Werror=dev \
@ -202,15 +126,12 @@ elif [[ "${PROFILE}" == "minimal" ]] && [[ "${VERSION}" == "ssmp" ]]; then
-DCMAKE_BUILD_TYPE="Release" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_BLAS_VENDOR=OpenBLAS \
-DCP2K_USE_COSMA=OFF \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_FFTW3=OFF \
-DCP2K_USE_LIBINT2=OFF \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_LIBXC=OFF \
-DCP2K_USE_LIBXSMM=OFF \
-DCP2K_USE_MPI=OFF \
-DCP2K_USE_MPI_F08=OFF \
-DCP2K_USE_SPGLIB=OFF \
-DCP2K_USE_VORI=OFF \
-Werror=dev \
@ -229,16 +150,12 @@ elif [[ "${PROFILE}" == "minimal" ]] && [[ "${VERSION}" == "psmp" ]]; then
-DCP2K_USE_DFTD4=OFF \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_ELPA=OFF \
-DCP2K_USE_FFTW3=ON \
-DCP2K_USE_GRPP=OFF \
-DCP2K_USE_HDF5=OFF \
-DCP2K_USE_LIBINT2=OFF \
-DCP2K_USE_LIBSMEAGOL=OFF \
-DCP2K_USE_LIBTORCH=OFF \
-DCP2K_USE_LIBXC=OFF \
-DCP2K_USE_LIBXSMM=ON \
-DCP2K_USE_MPI=ON \
-DCP2K_USE_MPI_F08=ON \
-DCP2K_USE_PLUMED=OFF \
-DCP2K_USE_SIRIUS=OFF \
-DCP2K_USE_SPGLIB=OFF \