diff --git a/CMakeLists.txt b/CMakeLists.txt index 1ef79335df..a03f7d4009 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -50,8 +50,8 @@ endif() # set language and standard set(CMAKE_CXX_STANDARD 14) set(CMAKE_C_STANDARD 11) -set(CMAKE_HIP_STANDARD 11) -set(CMAKE_CUDA_STANDARD 11) +set(CMAKE_HIP_STANDARD 14) +set(CMAKE_CUDA_STANDARD 14) # remove NDEBUG flag string(REPLACE "-DNDEBUG" "" CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE}) string(REPLACE "-DNDEBUG" "" CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE}) @@ -724,10 +724,6 @@ if(CP2K_USE_TREXIO) find_package(TrexIO REQUIRED) endif() -if(CP2K_USE_GRPP) - # we need grpp when TREXIO is on - find_package(grpp REQUIRED CONFIG) -endif() # OPTION HANDLING # make sure that the default build type is RELEASE @@ -931,9 +927,7 @@ if(CP2K_USE_DLAF) endif() if(CP2K_USE_GRPP) - message(" - grpp\n" # let below line separate - " - include directories: ${GRPP_INCLUDE_DIRS}\n" - " - libraries: ${GRPP_LINK_LIBRARIES}\n\n") + message(" - grpp\n") endif() if(CP2K_USE_TREXIO) diff --git a/INSTALL.md b/INSTALL.md index 68bb55c55b..484cd4ed6b 100644 --- a/INSTALL.md +++ b/INSTALL.md @@ -454,12 +454,10 @@ Calls to `offload_dgemm` also accept pointers on GPU or a combination of them. ### 2y. libgrpp (optional, enables calculations with ECPs) -- libgrpp is a library for the calculation of integrals with GTOs and ECPs -- The libgrpp library can be found under -- During the installation, the directories `$(LIBGRPP_DIR)/lib` and `$(LIBGRPP_DIR)/include` are - created. -- Add `-D__LIBGRPP` to DFLAGS, `-I$(LIBGRPP_DIR)/include` to FCFLAGS and - `-L$(LIBGRPP_DIR)/lib -llibgrpp` to LIBS +libgrpp is a library for the calculation of integrals with GTOs and ECPs. The source code of the +library is part of cp2k. + +- Add `-D__LIBGRPP` to DFLAGS.