mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
Minor printout changes
This commit is contained in:
Matthias Krack
parent
0856218c2f
commit
8fbf521e2b
1 changed files with 50 additions and 43 deletions
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@ -125,15 +125,15 @@ option(CP2K_USE_EVERYTHING
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option(CP2K_USE_DFTD4 "Enable DFTD4 support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_DEEPMD "Enable DeePMD" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_FFTW3 "Enable fftw3 support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_FFTW3 "Enable FFTW3 support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_MPI "Enable MPI support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_LIBINT2 "Enable libint2 support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_VORI "Enable libvori support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_SPGLIB "Enable spglib support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_LIBXC "Enable libxc support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_LIBTORCH "Enable libtorch support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_GRPP "Enable libgrpp support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_TREXIO "Enable trexio support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_LIBINT2 "Enable Libint2 support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_VORI "Enable Libvori support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_SPGLIB "Enable Spglib support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_LIBXC "Enable LibXC support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_LIBTORCH "Enable LibTorch support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_GRPP "Enable GRPP support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_TREXIO "Enable TREXIO support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_HDF5 "Enable HDF5 support" ${CP2K_USE_EVERYTHING})
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option(CP2K_USE_GREENX "Enable GreenX support" ${CP2K_USE_EVERYTHING})
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@ -151,7 +151,7 @@ cmake_dependent_option(CP2K_USE_DLAF "Enable DLA-Future support"
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${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF)
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cmake_dependent_option(CP2K_USE_ELPA "Enable ELPA support"
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${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF)
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cmake_dependent_option(CP2K_USE_LIBSMEAGOL "Enable libSMEAGOL support"
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cmake_dependent_option(CP2K_USE_LIBSMEAGOL "Enable LibSMEAGOL support"
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${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF)
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cmake_dependent_option(CP2K_USE_MPI_F08 "Enable MPI Fortran 2008 interface"
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${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF)
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@ -159,7 +159,7 @@ cmake_dependent_option(CP2K_USE_PLUMED "Enable PLUMED2 support"
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${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF)
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cmake_dependent_option(CP2K_USE_SIRIUS "Enable SIRIUS support"
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${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF)
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cmake_dependent_option(CP2K_USE_SPLA "Enable SPLA support"
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cmake_dependent_option(CP2K_USE_SPLA "Enable SpLA support"
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${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF)
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cmake_dependent_option(
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@ -191,13 +191,13 @@ cmake_dependent_option(
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cmake_dependent_option(CP2K_ENABLE_ELPA_OPENMP_SUPPORT
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"Enable ELPA OpenMP support" ON "CP2K_USE_ELPA" OFF)
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cmake_dependent_option(CP2K_ENABLE_FFTW3_OPENMP_SUPPORT
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"Enable FFTW OpenMP support" ON "CP2K_USE_FFTW3" OFF)
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"Enable FFTW3 OpenMP support" ON "CP2K_USE_FFTW3" OFF)
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cmake_dependent_option(CP2K_ENABLE_FFTW3_THREADS_SUPPORT
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"Enable FFTW threads support" OFF "CP2K_USE_FFTW3" OFF)
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"Enable FFTW3 threads support" OFF "CP2K_USE_FFTW3" OFF)
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cmake_dependent_option(
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CP2K_USE_CUSOLVER_MP
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"Use Nvidia gpu accelerated eigensolver. Only active when CUDA is ON" OFF
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"Use Nvidia GPU accelerated eigensolver. Only active when CUDA is ON" OFF
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"CP2K_USE_ACCEL MATCHES \"CUDA\"" OFF)
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cmake_dependent_option(CP2K_USE_NVHPC OFF "Enable Nvidia NVHPC kit"
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@ -205,7 +205,7 @@ cmake_dependent_option(CP2K_USE_NVHPC OFF "Enable Nvidia NVHPC kit"
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cmake_dependent_option(
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CP2K_USE_SPLA_GEMM_OFFLOADING ON
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"Enable SPLA dgemm offloading (only valid with gpu support on)"
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"Enable SpLA dgemm offloading (only valid with GPU support on)"
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"(NOT CP2K_USE_ACCEL MATCHES \"NONE\") AND (CP2K_USE_SPLA)" OFF)
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set(CP2K_BLAS_VENDOR
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@ -227,10 +227,10 @@ endif()
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set(CP2K_DATA_DIR
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"default"
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CACHE STRING "Set the location for cp2k data")
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CACHE STRING "Set the location for CP2K data")
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# ##############################################################################
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# gpu related options
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# GPU related options
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# ##############################################################################
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set(CP2K_SUPPORTED_ACCELERATION_TARGETS CUDA HIP OPENCL NONE)
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@ -387,7 +387,7 @@ find_package(Lapack REQUIRED) # also calls find_package(BLAS)
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# SMM (Small Matrix-Matrix multiplication)
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if(CP2K_USE_LIBXSMM)
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find_package(LibXSMM REQUIRED)
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message(STATUS "Using LibXSMM for Small Matrix Multiplication")
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message(STATUS "Using LIBXSMM for Small Matrix Multiplication")
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endif()
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# in practice it is always for any decent configuration. But I add a flags to
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@ -414,7 +414,7 @@ if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP))
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set(CP2K_GPU_ARCH_NUMBER_Mi300 gfx942)
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# CMAKE_HIP_ARCHITECTURES and CMAKE_CUDA_ARCHITECTURES are the prefered
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# mechanism to set the gpu architecture. We still offer the CP2K_WITH_GPU
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# mechanism to set the GPU architecture. We still offer the CP2K_WITH_GPU
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# option to avoid breaking the ci/cd or any other scripts based on this
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# option.
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@ -644,14 +644,16 @@ if(CP2K_USE_FFTW3)
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endif()
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endif()
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# libint
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# Libint
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if(CP2K_USE_LIBINT2)
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find_package(Libint2 REQUIRED)
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endif()
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# spglib
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# Spglib
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if(CP2K_USE_SPGLIB)
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find_package(Spglib CONFIG REQUIRED)
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find_package(Spglib REQUIRED CONFIG)
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get_target_property(CP2K_SPGLIB_INCLUDE_DIRS Spglib::symspg
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INTERFACE_INCLUDE_DIRECTORIES)
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endif()
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if(CP2K_USE_LIBSMEAGOL)
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@ -665,7 +667,7 @@ if(CP2K_USE_SPLA)
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if(NOT SPLA_INCLUDE_DIRS)
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set(SPLA_INCLUDE_DIRS "/usr/include;/usr/include/spla")
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endif()
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get_target_property(SPLA_LINK_LIBRARIES SPLA::spla INTERFACE_LINK_LIBRARIES)
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if(NOT SPLA_GPU_BACKEND AND CP2K_USE_GEMM_OFFLOADING)
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set(CP2K_USE_GEMM_OFFLOADING OFF)
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message(
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@ -770,7 +772,7 @@ message(
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"--------------------------------------------------------------------\n\n")
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message(
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" - BLAS AND LAPACK\n"
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" - BLAS and LAPACK\n"
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" - vendor: ${CP2K_BLAS_VENDOR}\n"
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" - include directories: ${CP2K_BLAS_INCLUDE_DIR} ${LAPACK_INCLUDE_DIR}\n"
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" - libraries: ${CP2K_BLAS_LINK_LIBRARIES} ${CP2K_LAPACK_LINK_LIBRARIES}\n\n"
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@ -782,16 +784,16 @@ if(CP2K_USE_MPI)
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" - libraries: ${MPI_LIBRARIES}\n\n")
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if(CP2K_USE_MPI_F08)
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message(" - MPI_08: ON\n")
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message(" - MPI_F08: ON\n")
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endif()
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if(MPI_Fortran_HAVE_F08_MODULE AND NOT CP2K_USE_MPI_F08)
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message(
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" - MPI_08 is supposed by MPI but turned off by default.\n"
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" - MPI_F08 is supposed by MPI but turned off by default.\n"
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" To use it add -DCP2K_USE_MPI_F08=ON to the cmake command line\n\n")
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endif()
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message(" - SCALAPACK:\n"
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message(" - ScaLAPACK:\n"
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" - libraries: ${CP2K_SCALAPACK_LINK_LIBRARIES}\n\n")
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endif()
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@ -839,8 +841,13 @@ if(CP2K_USE_LIBXC)
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" - libraries: ${Libxc_LIBRARIES}\n\n")
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endif()
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if(CP2K_USE_SPGLIB)
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message(" - Spglib\n"
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" - include directories: ${CP2K_SPGLIB_INCLUDE_DIRS}\n\n")
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endif()
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if(CP2K_USE_LIBTORCH)
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message(" - LIBTORCH\n" " - extra CXX flags: ${TORCH_CXX_FLAGS}\n"
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message(" - LibTorch\n" " - extra CXX flags: ${TORCH_CXX_FLAGS}\n"
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" - include directories: ${TORCH_INCLUDE_DIRS}\n"
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" - libraries: ${TORCH_LIBRARY}\n")
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endif()
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@ -874,7 +881,7 @@ if(CP2K_USE_LIBXSMM)
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endif()
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if(CP2K_USE_SPLA)
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message(" - SPLA\n" # let below line separate
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message(" - SpLA\n" # let below line separate
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" - include directories: ${SPLA_INCLUDE_DIRS}\n"
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" - libraries: ${SPLA_LIBRARIES}\n\n")
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endif()
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@ -892,7 +899,7 @@ if(CP2K_USE_DEEPMD)
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endif()
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if(CP2K_USE_LIBSMEAGOL)
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message(" - LIBSMEAGOL\n"
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message(" - LibSMEAGOL\n"
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" - include directories: ${CP2K_LIBSMEAGOL_INCLUDE_DIRS}\n"
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" - libraries: ${CP2K_LIBSMEAGOL_LINK_LIBRARIES}\n\n")
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endif()
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@ -908,13 +915,13 @@ if(CP2K_USE_COSMA)
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endif()
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if(CP2K_USE_LIBINT2)
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message(" - libint2\n"
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message(" - Libint2\n"
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" - include directories: ${CP2K_LIBINT2_INCLUDE_DIRS}\n"
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" - libraries: ${CP2K_LIBINT2_LINK_LIBRARIES}\n\n")
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endif()
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if(CP2K_USE_VORI)
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message(" - libvori\n"
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message(" - Libvori\n"
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" - include directories: ${CP2K_LIBVORI_INCLUDE_DIRS}\n"
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" - libraries: ${CP2K_LIBVORI_LINK_LIBRARIES}\n\n")
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endif()
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@ -932,11 +939,11 @@ if(CP2K_USE_DLAF)
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endif()
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if(CP2K_USE_GRPP)
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message(" - grpp\n")
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message(" - GRPP\n")
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endif()
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if(CP2K_USE_TREXIO)
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message(" - trexio\n"
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message(" - TREXIO\n"
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" - include directories: ${CP2K_TREXIO_INCLUDE_DIRS}\n"
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" - libraries: ${CP2K_TREXIO_LINK_LIBRARIES}\n\n")
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endif()
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@ -971,11 +978,11 @@ if(NOT CP2K_USE_SIRIUS)
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endif()
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if(NOT CP2K_USE_SPGLIB)
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message(" - SPGLIB")
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message(" - Spglib")
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endif()
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if(NOT CP2K_USE_LIBSMEAGOL)
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message(" - libSMEAGOL")
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message(" - LibSMEAGOL")
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endif()
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if(NOT CP2K_USE_COSMA)
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@ -983,7 +990,7 @@ if(NOT CP2K_USE_COSMA)
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endif()
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if(NOT CP2K_USE_SPLA)
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message(" - SPLA")
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message(" - SpLA")
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endif()
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if(NOT CP2K_USE_HDF5)
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@ -1011,15 +1018,15 @@ if(NOT CP2K_USE_LIBXSMM)
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endif()
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if(NOT CP2K_USE_LIBINT2)
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message(" - LIBINT2")
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message(" - Libint2")
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endif()
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if(NOT CP2K_USE_LIBXC)
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message(" - LIBXC")
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message(" - LibXC")
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endif()
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if(NOT CP2K_USE_VORI)
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message(" - LIBVORI")
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message(" - Libvori")
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endif()
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if(NOT CP2K_USE_FFTW3)
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@ -1027,19 +1034,19 @@ if(NOT CP2K_USE_FFTW3)
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endif()
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if(NOT CP2K_USE_LIBTORCH)
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message(" - libtorch")
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message(" - LibTorch")
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endif()
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if(NOT CP2K_USE_TREXIO)
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message(" - trexio")
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message(" - TREXIO")
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endif()
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if(NOT CP2K_USE_GREENX)
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message(" - greenx")
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message(" - GreenX")
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endif()
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if(NOT CP2K_USE_GRPP)
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message(" - grpp")
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message(" - GRPP")
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endif()
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message(
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