diff --git a/examples/plugins/CMakeLists.txt b/examples/plugins/CMakeLists.txt new file mode 100644 index 0000000000..2fb8ca746f --- /dev/null +++ b/examples/plugins/CMakeLists.txt @@ -0,0 +1,56 @@ +########################################## +# CMake build system for plugin examples. +# The is meant to be used as a template for plugins that are +# distributed independent from the LAMMPS package. +########################################## + +cmake_minimum_required(VERSION 3.10) + +# enforce out-of-source build +if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR}) + message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. " + "Please remove CMakeCache.txt and CMakeFiles first.") +endif() + +project(plugins VERSION 1.0 LANGUAGES CXX) + +# NOTE: the next line should be commented out when used outside of the LAMMPS package +get_filename_component(LAMMPS_SOURCE_DIR ${PROJECT_SOURCE_DIR}/../../src ABSOLUTE) +set(LAMMPS_HEADER_DIR ${LAMMPS_SOURCE_DIR} CACHE PATH "Location of LAMMPS headers") +if(NOT LAMMPS_HEADER_DIR) + message(FATAL_ERROR "Must set LAMMPS_HEADER_DIR") +endif() + +# by default, install into $HOME/.local (not /usr/local), +# so that no root access (and sudo) is needed +if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT) + set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE) +endif() + +# C++11 is required +set(CMAKE_CXX_STANDARD 11) +set(CMAKE_CXX_STANDARD_REQUIRED ON) + +# bail out on windows +if(CMAKE_SYSTEM_NAME STREQUAL Windows) + message(FATAL_ERROR "LAMMPS plugins are currently not supported on Windows") +endif() + +set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}) +include(CheckIncludeFileCXX) +include(LAMMPSInterfaceCXX) + +########################## +# building the plugins + +add_library(morse2plugin MODULE morse2plugin.cpp pair_morse2.cpp pair_morse2_omp.cpp) +target_include_directories(morse2plugin PRIVATE "${LAMMPS_HEADER_DIR}/USER-OMP") +target_link_libraries(morse2plugin PRIVATE lammps) + +add_library(nve2plugin MODULE nve2plugin.cpp fix_nve2.cpp) +target_link_libraries(nve2plugin PRIVATE lammps) + +add_library(helloplugin MODULE helloplugin.cpp) +target_link_libraries(helloplugin PRIVATE lammps) + +set_target_properties(morse2plugin nve2plugin helloplugin PROPERTIES PREFIX "") diff --git a/examples/plugins/LAMMPSInterfaceCXX.cmake b/examples/plugins/LAMMPSInterfaceCXX.cmake new file mode 100644 index 0000000000..02f9159319 --- /dev/null +++ b/examples/plugins/LAMMPSInterfaceCXX.cmake @@ -0,0 +1,86 @@ +# Cmake script code to define the LAMMPS C++ interface +# settings required for building LAMMPS plugins + +################################################################################ +# helper function +function(validate_option name values) + string(TOLOWER ${${name}} needle_lower) + string(TOUPPER ${${name}} needle_upper) + list(FIND ${values} ${needle_lower} IDX_LOWER) + list(FIND ${values} ${needle_upper} IDX_UPPER) + if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0) + list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}}) + message(FATAL_ERROR "\n########################################################################\n" + "Invalid value '${${name}}' for option ${name}\n" + "\n" + "Possible values are:\n" + "${POSSIBLE_VALUE_LIST}" + "########################################################################") + endif() +endfunction(validate_option) + +################################################################################# +# LAMMPS C++ interface. We only need the header related parts. +add_library(lammps INTERFACE) +target_include_directories(lammps INTERFACE ${LAMMPS_HEADER_DIR}) + +################################################################################ +# MPI configuration +if(NOT CMAKE_CROSSCOMPILING) + set(MPI_CXX_SKIP_MPICXX TRUE) + find_package(MPI QUIET) + option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) +else() + option(BUILD_MPI "Build MPI version" OFF) +endif() + +if(BUILD_MPI) + find_package(MPI REQUIRED) + option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) + if(LAMMPS_LONGLONG_TO_LONG) + target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG) + endif() + target_link_libraries(lammps INTERFACE MPI::MPI_CXX) +else() + target_include_directories(lammps INTERFACE "${LAMMPS_SOURCE_DIR}/STUBS") +endif() + +set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)") +set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall) +set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES}) +validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES) +string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES) +target_compile_definitions(lammps INTERFACE -DLAMMPS_${LAMMPS_SIZES}) + +################################################################################ +# detect if we may enable OpenMP support by default +set(BUILD_OMP_DEFAULT OFF) +find_package(OpenMP QUIET) +if(OpenMP_FOUND) + check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE) + if(HAVE_OMP_H_INCLUDE) + set(BUILD_OMP_DEFAULT ON) + endif() +endif() + +option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT}) + +if(BUILD_OMP) + find_package(OpenMP REQUIRED) + check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE) + if(NOT HAVE_OMP_H_INCLUDE) + message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support") + endif() + + if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0)) OR + (CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR + ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR + ((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 19.0))) + # GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts. + # Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe. + target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=4) + else() + target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=3) + endif() + target_link_libraries(lammps INTERFACE OpenMP::OpenMP_CXX) +endif()