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- Fix docker recipe for cmake - add nvhpc support (module provided by nvidia) - fix a spelling mistake in FindPlumed.cmake - added an interface target for libraries that are common to all modules. - use lists of target whenever cmake functions supports them otherwise use for loops for properties common to all targets - use CMAKE_HIP_ARCHITECTURES and CMAKE_CUDA_ARCHITECTURES instead of custom variables - update the full source file list. - removed the all CMakeLists.txt except the file in the root and in src.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,92 @@ | ||
| #!-------------------------------------------------------------------------------------------------! | ||
| #! CP2K: A general program to perform molecular dynamics simulations ! | ||
| #! Copyright 2000-2023 CP2K developers group <https://cp2k.org> ! | ||
| #! ! | ||
| #! SPDX-License-Identifier: GPL-2.0-or-later ! | ||
| #!-------------------------------------------------------------------------------------------------! | ||
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| # Copyright (c) 2022- ETH Zurich | ||
| # | ||
| # authors : Mathieu Taillefumier | ||
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| include(FindPackageHandleStandardArgs) | ||
| include(cp2k_utils) | ||
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| cp2k_set_default_paths(CP2K_NVHPC "NVHPC") | ||
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| find_library( | ||
| CP2K_NVHPC_BLAS_LP64 | ||
| NAMES blas_lp64 | ||
| PATHS "${CP2K_NVHPC_ROOT}" | ||
| PATH_SUFFIXES "lib" "lib64") | ||
|
|
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| find_library( | ||
| CP2K_NVHPC_BLAS_ILP64 | ||
| NAMES blas_ilp64 | ||
| PATHS "${CP2K_NVHPC_ROOT}" | ||
| PATH_SUFFIXES "lib" "lib64") | ||
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| find_library( | ||
| CP2K_NVHPC_LAPACK_LP64 | ||
| NAMES lapack_lp64 | ||
| PATHS "${CP2K_NVHPC_ROOT}" | ||
| PATH_SUFFIXES "lib" "lib64") | ||
|
|
||
| find_library( | ||
| CP2K_NVHPC_LAPACK_ILP64 | ||
| NAMES lapack_ilp64 | ||
| PATHS "${CP2K_NVHPC_ROOT}" | ||
| PATH_SUFFIXES "lib" "lib64") | ||
|
|
||
| find_path( | ||
| CP2K_NVHPC_BLAS_INCLUDE_DIRS_lp64 | ||
| NAMES cblas.h | ||
| PATHS "${CP2K_NVHPC_ROOT}" | ||
| HINTS "${CP2K_NVHPC_ROOT}" | ||
| PATH_SUFFIXES "include" "include/lp64" "lp64") | ||
|
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||
| find_path( | ||
| CP2K_NVHPC_BLAS_INCLUDE_DIRS_ilp64 | ||
| NAMES cblas.h | ||
| PATHS "${CP2K_NVHPC_ROOT}" | ||
| HINTS "${CP2K_NVHPC_ROOT}" | ||
| PATH_SUFFIXES "include" "include/ilp64" "ilp64") | ||
|
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| find_package_handle_standard_args( | ||
| NVHPCBlas | ||
| DEFAULT_MSG | ||
| CP2K_NVHPC_INCLUDE_DIRS_ipl64 | ||
| CP2K_NVHPC_BLAS_INCLUDE_DIRS_lp64 | ||
| CP2K_NVHPC_BLAS_ILP64 | ||
| CP2K_NVHPC_BLAS_LP64 | ||
| CP2K_NVHPC_LAPACK_ILP64 | ||
| CP2K_NVHPC_LAPACK_LP64) | ||
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| set(CP2K_BLAS_VENDOR "NVHPCBlas") | ||
| set(CP2K_NVHPCBLAS_FOUND "ON") | ||
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| if(NOT TARGET CP2K::BLAS::NVHPCBlas::nvhpcblas) | ||
| add_library(CP2K::BLAS::NVHPCBlas::nvhpcblas INTERFACE IMPORTED) | ||
| add_library(CP2K::BLAS::NVHPCBlas::blas ALIAS | ||
| CP2K::BLAS::NVHPCBlas::nvhpcblas) | ||
| endif() | ||
|
|
||
| if(CP2K_BLAS_INTERFACE MATCHES "64bits") | ||
| set(CP2K_NVHPC_BLAS_LINK_LIBRARIES | ||
| "${CP2K_NVHPC_LAPACK_ILP64} ${CP2K_NVHPC_BLAS_ILP64}) | ||
| set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_INCLUDE_DIRS_ipl64}") | ||
| else() | ||
| set(CP2K_NVHPC_BLAS_LINK_LIBRARIES "${CP2K_NVHPC_LAPACK_LP64} | ||
| ${CP2K_NVHPC_BLAS_LP64}") | ||
| set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_INCLUDE_DIRS_pl64}") | ||
| endif() | ||
| set_target_properties( | ||
| CP2K::BLAS::NVHPCBlas::nvhpcblas | ||
| PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_NVHPC_BLAS_LINK_LIBRARIES}" | ||
| INTERFACE_INCLUDE_DIRECTORIES "${CP2K_NVHPC_BLAS_INCLUDE_DIRS} | ||
| ") | ||
| endif() | ||
| mark_as_advanced(CP2K_NVHPCBLAS_FOUND CP2K_NVHPC_BLAS_INCLUDE_DIRS | ||
| CP2K_NVHPC_BLAS_LINK_LIBRARIES CP2K_BLAS_VENDOR) |
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