From 8fbf521e2b888ec29a4c879144d16ff3f44a2039 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Tue, 29 Apr 2025 10:11:27 +0200 Subject: [PATCH] Minor printout changes --- CMakeLists.txt | 93 +++++++++++++++++++++++++++----------------------- 1 file changed, 50 insertions(+), 43 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 06ccb802a9..68e5097f71 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -125,15 +125,15 @@ option(CP2K_USE_EVERYTHING option(CP2K_USE_DFTD4 "Enable DFTD4 support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_DEEPMD "Enable DeePMD" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_FFTW3 "Enable fftw3 support" ${CP2K_USE_EVERYTHING}) +option(CP2K_USE_FFTW3 "Enable FFTW3 support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_MPI "Enable MPI support" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_LIBINT2 "Enable libint2 support" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_VORI "Enable libvori support" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_SPGLIB "Enable spglib support" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_LIBXC "Enable libxc support" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_LIBTORCH "Enable libtorch support" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_GRPP "Enable libgrpp support" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_TREXIO "Enable trexio support" ${CP2K_USE_EVERYTHING}) +option(CP2K_USE_LIBINT2 "Enable Libint2 support" ${CP2K_USE_EVERYTHING}) +option(CP2K_USE_VORI "Enable Libvori support" ${CP2K_USE_EVERYTHING}) +option(CP2K_USE_SPGLIB "Enable Spglib support" ${CP2K_USE_EVERYTHING}) +option(CP2K_USE_LIBXC "Enable LibXC support" ${CP2K_USE_EVERYTHING}) +option(CP2K_USE_LIBTORCH "Enable LibTorch support" ${CP2K_USE_EVERYTHING}) +option(CP2K_USE_GRPP "Enable GRPP support" ${CP2K_USE_EVERYTHING}) +option(CP2K_USE_TREXIO "Enable TREXIO support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_HDF5 "Enable HDF5 support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_GREENX "Enable GreenX support" ${CP2K_USE_EVERYTHING}) @@ -151,7 +151,7 @@ cmake_dependent_option(CP2K_USE_DLAF "Enable DLA-Future support" ${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF) cmake_dependent_option(CP2K_USE_ELPA "Enable ELPA support" ${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF) -cmake_dependent_option(CP2K_USE_LIBSMEAGOL "Enable libSMEAGOL support" +cmake_dependent_option(CP2K_USE_LIBSMEAGOL "Enable LibSMEAGOL support" ${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF) cmake_dependent_option(CP2K_USE_MPI_F08 "Enable MPI Fortran 2008 interface" ${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF) @@ -159,7 +159,7 @@ cmake_dependent_option(CP2K_USE_PLUMED "Enable PLUMED2 support" ${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF) cmake_dependent_option(CP2K_USE_SIRIUS "Enable SIRIUS support" ${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF) -cmake_dependent_option(CP2K_USE_SPLA "Enable SPLA support" +cmake_dependent_option(CP2K_USE_SPLA "Enable SpLA support" ${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF) cmake_dependent_option( @@ -191,13 +191,13 @@ cmake_dependent_option( cmake_dependent_option(CP2K_ENABLE_ELPA_OPENMP_SUPPORT "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 FFTW3 OpenMP support" ON "CP2K_USE_FFTW3" OFF) cmake_dependent_option(CP2K_ENABLE_FFTW3_THREADS_SUPPORT - "Enable FFTW threads support" OFF "CP2K_USE_FFTW3" OFF) + "Enable FFTW3 threads support" OFF "CP2K_USE_FFTW3" OFF) cmake_dependent_option( CP2K_USE_CUSOLVER_MP - "Use Nvidia gpu accelerated eigensolver. Only active when CUDA is ON" OFF + "Use Nvidia GPU accelerated eigensolver. Only active when CUDA is ON" OFF "CP2K_USE_ACCEL MATCHES \"CUDA\"" OFF) cmake_dependent_option(CP2K_USE_NVHPC OFF "Enable Nvidia NVHPC kit" @@ -205,7 +205,7 @@ cmake_dependent_option(CP2K_USE_NVHPC OFF "Enable Nvidia NVHPC kit" cmake_dependent_option( CP2K_USE_SPLA_GEMM_OFFLOADING ON - "Enable SPLA dgemm offloading (only valid with gpu support on)" + "Enable SpLA dgemm offloading (only valid with GPU support on)" "(NOT CP2K_USE_ACCEL MATCHES \"NONE\") AND (CP2K_USE_SPLA)" OFF) set(CP2K_BLAS_VENDOR @@ -227,10 +227,10 @@ endif() set(CP2K_DATA_DIR "default" - CACHE STRING "Set the location for cp2k data") + CACHE STRING "Set the location for CP2K data") # ############################################################################## -# gpu related options +# GPU related options # ############################################################################## set(CP2K_SUPPORTED_ACCELERATION_TARGETS CUDA HIP OPENCL NONE) @@ -387,7 +387,7 @@ find_package(Lapack REQUIRED) # also calls find_package(BLAS) # SMM (Small Matrix-Matrix multiplication) if(CP2K_USE_LIBXSMM) find_package(LibXSMM REQUIRED) - message(STATUS "Using LibXSMM for Small Matrix Multiplication") + message(STATUS "Using LIBXSMM for Small Matrix Multiplication") endif() # in practice it is always for any decent configuration. But I add a flags to @@ -414,7 +414,7 @@ if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP)) set(CP2K_GPU_ARCH_NUMBER_Mi300 gfx942) # CMAKE_HIP_ARCHITECTURES and CMAKE_CUDA_ARCHITECTURES are the prefered - # mechanism to set the gpu architecture. We still offer the CP2K_WITH_GPU + # mechanism to set the GPU architecture. We still offer the CP2K_WITH_GPU # option to avoid breaking the ci/cd or any other scripts based on this # option. @@ -644,14 +644,16 @@ if(CP2K_USE_FFTW3) endif() endif() -# libint +# Libint if(CP2K_USE_LIBINT2) find_package(Libint2 REQUIRED) endif() -# spglib +# Spglib if(CP2K_USE_SPGLIB) - find_package(Spglib CONFIG REQUIRED) + find_package(Spglib REQUIRED CONFIG) + get_target_property(CP2K_SPGLIB_INCLUDE_DIRS Spglib::symspg + INTERFACE_INCLUDE_DIRECTORIES) endif() if(CP2K_USE_LIBSMEAGOL) @@ -665,7 +667,7 @@ if(CP2K_USE_SPLA) if(NOT SPLA_INCLUDE_DIRS) set(SPLA_INCLUDE_DIRS "/usr/include;/usr/include/spla") endif() - + get_target_property(SPLA_LINK_LIBRARIES SPLA::spla INTERFACE_LINK_LIBRARIES) if(NOT SPLA_GPU_BACKEND AND CP2K_USE_GEMM_OFFLOADING) set(CP2K_USE_GEMM_OFFLOADING OFF) message( @@ -770,7 +772,7 @@ message( "--------------------------------------------------------------------\n\n") message( - " - BLAS AND LAPACK\n" + " - BLAS and LAPACK\n" " - vendor: ${CP2K_BLAS_VENDOR}\n" " - include directories: ${CP2K_BLAS_INCLUDE_DIR} ${LAPACK_INCLUDE_DIR}\n" " - libraries: ${CP2K_BLAS_LINK_LIBRARIES} ${CP2K_LAPACK_LINK_LIBRARIES}\n\n" @@ -782,16 +784,16 @@ if(CP2K_USE_MPI) " - libraries: ${MPI_LIBRARIES}\n\n") if(CP2K_USE_MPI_F08) - message(" - MPI_08: ON\n") + message(" - MPI_F08: ON\n") endif() if(MPI_Fortran_HAVE_F08_MODULE AND NOT CP2K_USE_MPI_F08) message( - " - MPI_08 is supposed by MPI but turned off by default.\n" + " - MPI_F08 is supposed by MPI but turned off by default.\n" " To use it add -DCP2K_USE_MPI_F08=ON to the cmake command line\n\n") endif() - message(" - SCALAPACK:\n" + message(" - ScaLAPACK:\n" " - libraries: ${CP2K_SCALAPACK_LINK_LIBRARIES}\n\n") endif() @@ -839,8 +841,13 @@ if(CP2K_USE_LIBXC) " - libraries: ${Libxc_LIBRARIES}\n\n") endif() +if(CP2K_USE_SPGLIB) + message(" - Spglib\n" + " - include directories: ${CP2K_SPGLIB_INCLUDE_DIRS}\n\n") +endif() + if(CP2K_USE_LIBTORCH) - message(" - LIBTORCH\n" " - extra CXX flags: ${TORCH_CXX_FLAGS}\n" + message(" - LibTorch\n" " - extra CXX flags: ${TORCH_CXX_FLAGS}\n" " - include directories: ${TORCH_INCLUDE_DIRS}\n" " - libraries: ${TORCH_LIBRARY}\n") endif() @@ -874,7 +881,7 @@ if(CP2K_USE_LIBXSMM) endif() if(CP2K_USE_SPLA) - message(" - SPLA\n" # let below line separate + message(" - SpLA\n" # let below line separate " - include directories: ${SPLA_INCLUDE_DIRS}\n" " - libraries: ${SPLA_LIBRARIES}\n\n") endif() @@ -892,7 +899,7 @@ if(CP2K_USE_DEEPMD) endif() if(CP2K_USE_LIBSMEAGOL) - message(" - LIBSMEAGOL\n" + message(" - LibSMEAGOL\n" " - include directories: ${CP2K_LIBSMEAGOL_INCLUDE_DIRS}\n" " - libraries: ${CP2K_LIBSMEAGOL_LINK_LIBRARIES}\n\n") endif() @@ -908,13 +915,13 @@ if(CP2K_USE_COSMA) endif() if(CP2K_USE_LIBINT2) - message(" - libint2\n" + message(" - Libint2\n" " - include directories: ${CP2K_LIBINT2_INCLUDE_DIRS}\n" " - libraries: ${CP2K_LIBINT2_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_VORI) - message(" - libvori\n" + message(" - Libvori\n" " - include directories: ${CP2K_LIBVORI_INCLUDE_DIRS}\n" " - libraries: ${CP2K_LIBVORI_LINK_LIBRARIES}\n\n") endif() @@ -932,11 +939,11 @@ if(CP2K_USE_DLAF) endif() if(CP2K_USE_GRPP) - message(" - grpp\n") + message(" - GRPP\n") endif() if(CP2K_USE_TREXIO) - message(" - trexio\n" + message(" - TREXIO\n" " - include directories: ${CP2K_TREXIO_INCLUDE_DIRS}\n" " - libraries: ${CP2K_TREXIO_LINK_LIBRARIES}\n\n") endif() @@ -971,11 +978,11 @@ if(NOT CP2K_USE_SIRIUS) endif() if(NOT CP2K_USE_SPGLIB) - message(" - SPGLIB") + message(" - Spglib") endif() if(NOT CP2K_USE_LIBSMEAGOL) - message(" - libSMEAGOL") + message(" - LibSMEAGOL") endif() if(NOT CP2K_USE_COSMA) @@ -983,7 +990,7 @@ if(NOT CP2K_USE_COSMA) endif() if(NOT CP2K_USE_SPLA) - message(" - SPLA") + message(" - SpLA") endif() if(NOT CP2K_USE_HDF5) @@ -1011,15 +1018,15 @@ if(NOT CP2K_USE_LIBXSMM) endif() if(NOT CP2K_USE_LIBINT2) - message(" - LIBINT2") + message(" - Libint2") endif() if(NOT CP2K_USE_LIBXC) - message(" - LIBXC") + message(" - LibXC") endif() if(NOT CP2K_USE_VORI) - message(" - LIBVORI") + message(" - Libvori") endif() if(NOT CP2K_USE_FFTW3) @@ -1027,19 +1034,19 @@ if(NOT CP2K_USE_FFTW3) endif() if(NOT CP2K_USE_LIBTORCH) - message(" - libtorch") + message(" - LibTorch") endif() if(NOT CP2K_USE_TREXIO) - message(" - trexio") + message(" - TREXIO") endif() if(NOT CP2K_USE_GREENX) - message(" - greenx") + message(" - GreenX") endif() if(NOT CP2K_USE_GRPP) - message(" - grpp") + message(" - GRPP") endif() message(