refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE
This commit is contained in:
Axel Kohlmeyer
@ -6,51 +6,11 @@
|
||||
|
||||
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(kimplugin VERSION 1.0 LANGUAGES CXX)
|
||||
|
||||
set(LAMMPS_SOURCE_DIR "" CACHE PATH "Location of LAMMPS sources folder")
|
||||
if(NOT LAMMPS_SOURCE_DIR)
|
||||
message(FATAL_ERROR "Must set LAMMPS_SOURCE_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()
|
||||
|
||||
# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
|
||||
# and prints lots of pointless warnings about "unsafe" functions
|
||||
if(MSVC)
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
|
||||
add_compile_options(/Zc:__cplusplus)
|
||||
add_compile_options(/wd4244)
|
||||
add_compile_options(/wd4267)
|
||||
if(LAMMPS_EXCEPTIONS)
|
||||
add_compile_options(/EHsc)
|
||||
endif()
|
||||
endif()
|
||||
add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
|
||||
endif()
|
||||
|
||||
# C++11 is required
|
||||
set(CMAKE_CXX_STANDARD 11)
|
||||
set(CMAKE_CXX_STANDARD_REQUIRED ON)
|
||||
|
||||
# Need -restrict with Intel compilers
|
||||
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
|
||||
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
|
||||
endif()
|
||||
|
||||
set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR})
|
||||
include(CheckIncludeFileCXX)
|
||||
include(LAMMPSInterfaceCXX)
|
||||
include(LAMMPSInterfacePlugin)
|
||||
|
||||
##########################
|
||||
# building the plugins
|
||||
@ -95,9 +55,9 @@ if(CMAKE_SYSTEM_NAME STREQUAL Darwin)
|
||||
set_target_properties(kimplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup")
|
||||
elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows")
|
||||
# tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers
|
||||
set_target_properties(kimplugin.so PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
|
||||
set_target_properties(kimplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
|
||||
if(CMAKE_CROSSCOMPILING)
|
||||
set_target_properties(kimplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
|
||||
set_target_properties(kimplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
|
||||
endif()
|
||||
else()
|
||||
set_target_properties(kimplugin PROPERTIES LINK_FLAGS "-rdynamic")
|
||||
|
||||
@ -1,88 +0,0 @@
|
||||
# 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_SOURCE_DIR})
|
||||
if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
|
||||
target_link_libraries(lammps INTERFACE ${CMAKE_BINARY_DIR}/../liblammps.dll.a)
|
||||
endif()
|
||||
################################################################################
|
||||
# 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()
|
||||
1
examples/kim/plugin/LAMMPSInterfacePlugin.cmake
Symbolic link
1
examples/kim/plugin/LAMMPSInterfacePlugin.cmake
Symbolic link
@ -0,0 +1 @@
|
||||
../../../cmake/Modules/LAMMPSInterfacePlugin.cmake
|
||||
Reference in New Issue
Block a user