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Improve CP2K CMake package metadata exports (#5400)

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SY Wang 2026-06-17 17:56:47 +08:00 • committed by GitHub
parent c28f603b59
commit 9ca34697db
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1 changed files with 67 additions and 77 deletions
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144
cmake/cp2kConfig.cmake.in
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@ -14,10 +14,11 @@ if(NOT TARGET cp2k::cp2k)
# Store CXX compiler id used in MKL package
set(CP2K_CXX_COMPILER_ID @CMAKE_CXX_COMPILER_ID@)
if(NOT ${CMAKE_CXX_COMPILER_ID})
if(NOT CMAKE_CXX_COMPILER_ID)
set(CMAKE_CXX_COMPILER_ID ${CP2K_CXX_COMPILER_ID})
endif()
# Define LAPACK and BLAS TARGETS
set(CP2K_BLAS_VENDOR @CP2K_BLAS_VENDOR@)
set(CP2K_SCALAPACK_VENDOR @CP2K_SCALAPACK_VENDOR@)
set(CP2K_BLAS_LINK_LIBRARIES @CP2K_BLAS_LINK_LIBRARIES@)
@ -26,10 +27,9 @@ if(NOT TARGET cp2k::cp2k)
set(CP2K_CONFIG_PACKAGE ON)
find_dependency(Lapack REQUIRED)
# Define LAPACK and BLAS TARGETS
if(@CP2K_USE_MPI@)
set(CP2K_USE_MPI @CP2K_USE_MPI@)
set(CP2K_USE_MPI @CP2K_USE_MPI@)
if(CP2K_USE_MPI)
find_dependency(MPI REQUIRED)
find_dependency(SCALAPACK REQUIRED)
endif()
unset(CP2K_CONFIG_PACKAGE)
@ -38,55 +38,54 @@ if(NOT TARGET cp2k::cp2k)
find_dependency(DBCSR 2.8 REQUIRED)
if (@CP2K_USE_LIBXSMM@)
set(CP2K_USE_LIBXSMM @CP2K_USE_LIBXSMM@)
find_dependency(libxsmm REQUIRED)
endif()
if(@CP2K_USE_LIBXS@)
set(CP2K_USE_LIBXS @CP2K_USE_LIBXS@)
set(CP2K_USE_LIBXS @CP2K_USE_LIBXS@)
set(CP2K_USE_LIBXSMM @CP2K_USE_LIBXSMM@)
if(CP2K_USE_LIBXS)
find_dependency(libxs REQUIRED)
if(CP2K_USE_LIBXSMM)
find_dependency(libxsmm REQUIRED)
endif()
endif()
if(@CP2K_USE_OPENCL@)
set(CP2K_USE_OPENCL @CP2K_USE_OPENCL@)
set(CP2K_USE_OPENCL @CP2K_USE_OPENCL@)
if(CP2K_USE_OPENCL)
find_dependency(OpenCL REQUIRED)
find_dependency(libxstream REQUIRED)
endif()
if(@CP2K_USE_HIP@)
set(CP2K_USE_HIP @CP2K_USE_HIP@)
set(CP2K_USE_HIP @CP2K_USE_HIP@)
if(CP2K_USE_HIP)
# Find HIP
find_dependency(hipfft REQUIRED IMPORTED CONFIG)
find_dependency(hipblas REQUIRED IMPORTED CONFIG)
endif()
if(@CP2K_USE_CUDA@)
set(CP2K_USE_CUDA @CP2K_USE_CUDA@)
set(CP2K_USE_CUDA @CP2K_USE_CUDA@)
if(CP2K_USE_CUDA)
find_dependency(CUDAToolkit REQUIRED)
endif()
if(@CP2K_USE_ELPA@)
set(CP2K_USE_ELPA @CP2K_USE_ELPA@)
set(CP2K_USE_ELPA @CP2K_USE_ELPA@)
if(CP2K_USE_ELPA)
find_dependency(Elpa REQUIRED)
endif()
if(@CP2K_USE_DLAF@)
set(CP2K_USE_DLAF @CP2K_USE_DLAF@)
set(CP2K_USE_DLAF @CP2K_USE_DLAF@)
if(CP2K_USE_DLAF)
find_dependency(DLAFFortran 0.4.0 REQUIRED)
endif()
if(@CP2K_USE_LIBXC@)
set(CP2K_USE_LIBXC @CP2K_USE_LIBXC@)
set(CP2K_USE_LIBXC @CP2K_USE_LIBXC@)
if(CP2K_USE_LIBXC)
find_dependency(Libxc 7 REQUIRED CONFIG)
endif()
if(@CP2K_USE_GAUXC@)
set(CP2K_USE_GAUXC @CP2K_USE_GAUXC@)
set(CP2K_USE_GAUXC @CP2K_USE_GAUXC@)
if(CP2K_USE_GAUXC)
find_dependency(gauxc REQUIRED CONFIG)
endif()
if(@CP2K_USE_COSMA@)
set(CP2K_USE_COSMA @CP2K_USE_COSMA@)
set(CP2K_USE_COSMA @CP2K_USE_COSMA@)
if(CP2K_USE_COSMA)
find_dependency(cosma REQUIRED)
if(NOT TARGET cp2k::cosma)
add_library(cp2k::cosma INTERFACE IMPORTED)
@ -95,98 +94,93 @@ if(NOT TARGET cp2k::cp2k)
endif()
endif()
if(@CP2K_USE_MPI@)
set(CP2K_USE_MPI @CP2K_USE_MPI@)
find_dependency(MPI REQUIRED)
endif()
if(@CP2K_USE_FFTW3@)
set(CP2K_USE_FFTW3 @CP2K_USE_FFTW3@)
set(CP2K_USE_FFTW3 @CP2K_USE_FFTW3@)
if(CP2K_USE_FFTW3)
find_dependency(Fftw REQUIRED)
endif()
if(@CP2K_USE_LIBINT2@)
set(CP2K_USE_LIBINT2 @CP2K_USE_LIBINT2@)
set(CP2K_USE_LIBINT2 @CP2K_USE_LIBINT2@)
if(CP2K_USE_LIBINT2)
find_dependency(Libint2 REQUIRED)
endif()
if(@CP2K_USE_LIBFCI@)
set(CP2K_USE_LIBFCI @CP2K_USE_LIBFCI@)
set(CP2K_USE_LIBFCI @CP2K_USE_LIBFCI@)
if(CP2K_USE_LIBFCI)
find_dependency(LibFCI REQUIRED)
endif()
if(@CP2K_USE_SPGLIB@)
set(CP2K_USE_SPGLIB @CP2K_USE_SPGLIB@)
set(CP2K_USE_SPGLIB @CP2K_USE_SPGLIB@)
if(CP2K_USE_SPGLIB)
find_dependency(Spglib REQUIRED CONFIG)
endif()
if(@CP2K_USE_SPLA@)
set(CP2K_USE_SPLA @CP2K_USE_SPLA@)
set(CP2K_USE_SPLA @CP2K_USE_SPLA@)
if(CP2K_USE_SPLA)
find_dependency(SPLA REQUIRED CONFIG)
endif()
if(@CP2K_USE_SIRIUS@)
set(CP2K_USE_SIRIUS @CP2K_USE_SIRIUS@)
set(CP2K_USE_SIRIUS @CP2K_USE_SIRIUS@)
if(CP2K_USE_SIRIUS)
find_dependency(sirius 7.7.0 REQUIRED)
endif()
if(@CP2K_USE_PLUMED@)
set(CP2K_USE_PLUMED @CP2K_USE_PLUMED@)
set(CP2K_USE_PLUMED @CP2K_USE_PLUMED@)
if(CP2K_USE_PLUMED)
find_dependency(Plumed REQUIRED)
endif()
if(@CP2K_USE_LIBTORCH@)
set(CP2K_USE_LIBTORCH @CP2K_USE_LIBTORCH@)
set(CP2K_USE_LIBTORCH @CP2K_USE_LIBTORCH@)
if(CP2K_USE_LIBTORCH)
find_dependency(Torch REQUIRED)
endif()
if(@CP2K_USE_HDF5@)
set(CP2K_USE_HDF5 @CP2K_USE_HDF5@)
set(CP2K_USE_HDF5 @CP2K_USE_HDF5@)
if(CP2K_USE_HDF5)
find_dependency(HDF5 REQUIRED COMPONENTS C Fortran)
endif()
if(@CP2K_USE_DFTD4@)
set(CP2K_USE_DFTD4 @CP2K_USE_DFTD4@)
set(CP2K_USE_DFTD4 @CP2K_USE_DFTD4@)
if(CP2K_USE_DFTD4)
find_dependency(dftd4 REQUIRED)
endif()
if(@CP2K_USE_DEEPMD@)
set(CP2K_USE_DEEPMD @CP2K_USE_DEEPMD@)
set(CP2K_USE_DEEPMD @CP2K_USE_DEEPMD@)
if(CP2K_USE_DEEPMD)
find_dependency(DeePMD REQUIRED CONFIG)
endif()
if(@CP2K_USE_PEXSI@)
set(CP2K_USE_PEXSI @CP2K_USE_PEXSI@)
set(CP2K_USE_PEXSI @CP2K_USE_PEXSI@)
if(CP2K_USE_PEXSI)
find_dependency(PEXSI REQUIRED CONFIG)
endif()
if(@CP2K_USE_ACE@)
set(CP2K_USE_ACE @CP2K_USE_ACE@)
set(CP2K_USE_ACE @CP2K_USE_ACE@)
if(CP2K_USE_ACE)
find_dependency(pace REQUIRED)
endif()
if(@CP2K_USE_LIBSMEAGOL@)
set(CP2K_USE_LIBSMEAGOL @CP2K_USE_LIBSMEAGOL@)
set(CP2K_USE_LIBSMEAGOL @CP2K_USE_LIBSMEAGOL@)
if(CP2K_USE_LIBSMEAGOL)
find_dependency(libsmeagol REQUIRED)
endif()
if(@CP2K_USE_MIMIC@)
set(CP2K_USE_MIMIC @CP2K_USE_MIMIC@)
set(CP2K_USE_MIMIC @CP2K_USE_MIMIC@)
if(CP2K_USE_MIMIC)
find_dependency(MiMiC REQUIRED)
endif()
if(@CP2K_USE_OPENPMD@)
set(CP2K_USE_OPENPMD @CP2K_USE_OPENPMD@)
set(CP2K_USE_OPENPMD @CP2K_USE_OPENPMD@)
if(CP2K_USE_OPENPMD)
find_dependency(openPMD 0.16.1 REQUIRED)
endif()
if(@CP2K_USE_VORI@)
set(CP2K_USE_VORI @CP2K_USE_VORI@)
set(CP2K_USE_VORI @CP2K_USE_VORI@)
if(CP2K_USE_VORI)
find_dependency(LibVORI REQUIRED)
endif()
if(@CP2K_USE_GREENX@)
set(CP2K_USE_GREENX @CP2K_USE_GREENX@)
set(CP2K_USE_GREENX @CP2K_USE_GREENX@)
if(CP2K_USE_GREENX)
find_dependency(greenX REQUIRED CONFIG)
if(NOT TARGET cp2k::greenx)
add_library(cp2k::greenx INTERFACE IMPORTED)
@ -196,12 +190,8 @@ if(NOT TARGET cp2k::cp2k)
endif()
endif()
if(@CP2K_USE_TBLITE@)
set(CP2K_USE_TBLITE @CP2K_USE_TBLITE@)
find_dependency(mctc-lib REQUIRED)
find_dependency(toml-f REQUIRED)
find_dependency(dftd4 REQUIRED)
find_dependency(s-dftd3 REQUIRED)
set(CP2K_USE_TBLITE @CP2K_USE_TBLITE@)
if(CP2K_USE_TBLITE)
find_dependency(tblite REQUIRED)
if(NOT TARGET cp2k::tblite)
add_library(cp2k::tblite INTERFACE IMPORTED)
@ -211,8 +201,8 @@ if(NOT TARGET cp2k::cp2k)
endif()
endif()
if(@CP2K_USE_TREXIO@)
set(CP2K_USE_TREXIO @CP2K_USE_TREXIO@)
set(CP2K_USE_TREXIO @CP2K_USE_TREXIO@)
if(CP2K_USE_TREXIO)
find_dependency(TrexIO REQUIRED)
endif()