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Merge branch 'lammps:develop' into pace-mliap

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This commit is contained in:
jmgoff
2024-03-22 16:35:31 -06:00
committed by GitHub
parent 176414b8e7 810ae3cc45
commit cb1e18256e
28 changed files with 331 additions and 262 deletions
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7
cmake/Modules/Packages/KOKKOS.cmake
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@ -139,12 +139,9 @@ if(PKG_KSPACE)
message(WARNING "Using KISS FFT with the CUDA backend of Kokkos may be sub-optimal.")
target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_KISS)
elseif(FFT_KOKKOS STREQUAL "CUFFT")
find_library(CUFFT_LIBRARY cufft)
if (CUFFT_LIBRARY STREQUAL "CUFFT_LIBRARY-NOTFOUND")
message(FATAL_ERROR "Required cuFFT library not found. Check your environment or set CUFFT_LIBRARY to its location")
endif()
find_package(CUDAToolkit REQUIRED)
target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_CUFFT)
target_link_libraries(lammps PRIVATE ${CUFFT_LIBRARY})
target_link_libraries(lammps PRIVATE CUDA::cufft)
endif()
elseif(Kokkos_ENABLE_HIP)
if(NOT ((FFT_KOKKOS STREQUAL "KISS") OR (FFT_KOKKOS STREQUAL "HIPFFT")))