Merge with current master (50155874) · Commits · 郑智淋 / lammps

.github/PULL_REQUEST_TEMPLATE.md

+3 −3

Original line number	Diff line number	Diff line
		@@ -4,7 +4,7 @@ _Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in

		Related Issues

		__If this addresses an open GitHub Issue, mention the issue number here. Use the phrases `fixes #221` or `closes #135`, when you want those issues to be automatically closed when the pull request is merged_
		_If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases `fixes #221` or `closes #135`, when you want an issue to be automatically closed when the pull request is merged_

		Author(s)

		@@ -16,7 +16,7 @@ By submitting this pull request, I agree, that my contribution will be included

		Backward Compatibility

		_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_
		_Please state whether any changes in the pull request will break backward compatibility for inputs, and - if yes - explain what has been changed and why_

		Implementation Notes

		@@ -24,7 +24,7 @@ _Provide any relevant details about how the changes are implemented, how correct

		Post Submission Checklist

		_Please check the fields below as they are completed after the pull request has been submitted_
		_Please check the fields below as they are completed after the pull request has been submitted. Delete lines that don't apply_

		- [ ] The feature or features in this pull request is complete
		- [ ] Licensing information is complete

cmake/CMakeLists.txt

+194 −74

Original line number	Diff line number	Diff line
		@@ -11,6 +11,8 @@ get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib
		get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE)
		get_filename_component(LAMMPS_DOC_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../doc ABSOLUTE)

		find_package(Git)

		# 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 )
		@@ -85,7 +87,7 @@ string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
		# this is fast, so check for it all the time
		message(STATUS "Running check for auto-generated files from make-based build system")
		file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)
		list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h)
		list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h ${LAMMPS_SOURCE_DIR}/lmpgitversion.h)
		foreach(_SRC ${SRC_AUTOGEN_FILES})
		get_filename_component(FILENAME "${_SRC}" NAME)
		if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME})
		@@ -320,7 +322,7 @@ pkg_depends(USER-SCAFACOS MPI)

		find_package(OpenMP QUIET)
		option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
		if(BUILD_OMP OR PKG_KOKKOS OR PKG_USER-INTEL)
		if(BUILD_OMP)
		find_package(OpenMP REQUIRED)
		set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
		@@ -379,19 +381,10 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
		endif()

		if(PKG_PYTHON)
		find_package(PythonInterp REQUIRED)
		find_package(PythonLibs REQUIRED)
		add_definitions(-DLMP_PYTHON)
		include_directories(${PYTHON_INCLUDE_DIR})
		list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
		if(BUILD_LIB AND BUILD_SHARED_LIBS)
		if(NOT PYTHON_INSTDIR)
		execute_process(COMMAND ${PYTHON_EXECUTABLE}
		-c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"
		OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)
		endif()
		install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})
		endif()
		endif()

		find_package(JPEG QUIET)
		@@ -567,6 +560,20 @@ if(PKG_USER-PLUMED)

		option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" OFF)
		if(DOWNLOAD_PLUMED)
		if(BUILD_MPI)
		set(PLUMED_CONFIG_MPI "--enable-mpi")
		set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER})
		set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER})
		else()
		set(PLUMED_CONFIG_MPI "--disable-mpi")
		set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER})
		set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER})
		endif()
		if(BUILD_OMP)
		set(PLUMED_CONFIG_OMP "--enable-openmp")
		else()
		set(PLUMED_CONFIG_OMP "--disable-openmp")
		endif()
		message(STATUS "PLUMED download requested - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(plumed_build
		@@ -576,8 +583,10 @@ if(PKG_USER-PLUMED)
		CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
		${CONFIGURE_REQUEST_PIC}
		--enable-modules=all
		CXX=${CMAKE_MPI_CXX_COMPILER}
		CC=${CMAKE_MPI_C_COMPILER}
		${PLUMED_CONFIG_MPI}
		${PLUMED_CONFIG_OMP}
		CXX=${PLUMED_CONFIG_CXX}
		CC=${PLUMED_CONFIG_CC}
		)
		ExternalProject_get_property(plumed_build INSTALL_DIR)
		set(PLUMED_INSTALL_DIR ${INSTALL_DIR})
		@@ -611,9 +620,13 @@ if(PKG_USER-PLUMED)
		endif()

		if(PKG_USER-MOLFILE)
		set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
		add_library(molfile INTERFACE)
		target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
		target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
		# no need to link with -ldl on windows
		if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
		target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
		endif()
		list(APPEND LAMMPS_LINK_LIBS molfile)
		endif()

		@@ -624,7 +637,6 @@ if(PKG_USER-NETCDF)
		add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
		endif()


		if(PKG_USER-SMD)
		option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF)
		if(DOWNLOAD_EIGEN3)
		@@ -668,15 +680,21 @@ if(PKG_USER-VTK)
		endif()

		if(PKG_KIM)
		option(DOWNLOAD_KIM "Download KIM-API v2 from OpenKIM instead of using an already installed one" OFF)
		find_package(CURL)
		if(CURL_FOUND)
		include_directories(${CURL_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
		add_definitions(-DLMP_KIM_CURL)
		endif()
		option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" OFF)
		if(DOWNLOAD_KIM)
		message(STATUS "KIM-API v2 download requested - we will build our own")
		message(STATUS "KIM-API download requested - we will build our own")
		enable_language(C)
		enable_language(Fortran)
		include(ExternalProject)
		ExternalProject_Add(kim_build
		URL https://s3.openkim.org/kim-api/kim-api-v2-2.0.1.txz
		URL_MD5 289c57f0c3bc2a549662283cac1c4ef1
		URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz
		URL_MD5 537d9c0abd30f85b875ebb584f9143fa
		BINARY_DIR build
		CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
		-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
		@@ -685,17 +703,17 @@ if(PKG_KIM)
		-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
		)
		ExternalProject_get_property(kim_build INSTALL_DIR)
		set(KIM-API-V2_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2)
		set(KIM-API-V2_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api-v2${CMAKE_SHARED_LIBRARY_SUFFIX})
		set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api)
		set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
		list(APPEND LAMMPS_DEPS kim_build)
		else()
		find_package(KIM-API-V2)
		if(NOT KIM-API-V2_FOUND)
		message(FATAL_ERROR "KIM-API v2 not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it")
		find_package(KIM-API)
		if(NOT KIM-API_FOUND)
		message(FATAL_ERROR "KIM-API not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it")
		endif()
		endif()
		list(APPEND LAMMPS_LINK_LIBS "${KIM-API-V2_LDFLAGS}")
		include_directories(${KIM-API-V2_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}")
		include_directories(${KIM-API_INCLUDE_DIRS})
		endif()

		if(PKG_MESSAGE)
		@@ -710,6 +728,7 @@ if(PKG_MESSAGE)
		set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi")
		else()
		target_compile_definitions(cslib PRIVATE -DMPI_NO)
		target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI)
		set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi")
		endif()

		@@ -945,7 +964,7 @@ if(PKG_USER-OMP)

		# detects styles which have USER-OMP version
		RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)
		RegisterFixStyle("${USER-OMP_SOURCES_DIR}/fix_omp.h")
		RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h)

		get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)

		@@ -1058,37 +1077,79 @@ if(PKG_OPT)
		endif()

		if(PKG_USER-INTEL)
		find_package(TBB REQUIRED)
		find_package(MKL REQUIRED)
		if(LAMMPS_SIZES STREQUAL BIGBIG)
		message(FATAL_ERROR "The USER-INTEL Package is not compatible with -DLAMMPS_BIGBIG")
		endif()
		add_definitions(-DLMP_USER_INTEL)

		if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		message(FATAL_ERROR "USER-INTEL is only useful together with intel compiler")
		set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
		set(INTEL_ARCH_VALUES cpu knl)
		set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
		validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
		string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)

		find_package(Threads QUIET)
		if(Threads_FOUND)
		set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
		else()
		set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
		endif()
		set(INTEL_LRT_VALUES none threads c++11)
		set_property(CACHE INTEL_LRT_MODE PROPERTY STRINGS ${INTEL_LRT_VALUES})
		validate_option(INTEL_LRT_MODE INTEL_LRT_VALUES)
		string(TOUPPER ${INTEL_LRT_MODE} INTEL_LRT_MODE)
		if(INTEL_LRT_MODE STREQUAL "THREADS")
		if(Threads_FOUND)
		add_definitions(-DLMP_INTEL_USELRT)
		list(APPEND LAMMPS_LINK_LIBS ${CMAKE_THREAD_LIBS_INIT})
		else()
		message(FATAL_ERROR "Must have working threads library for Long-range thread support")
		endif()
		endif()
		if(INTEL_LRT_MODE STREQUAL "C++11")
		add_definitions(-DLMP_INTEL_USERLRT -DLMP_INTEL_LRT11)
		endif()

		if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
		message(FATAL_ERROR "USER-INTEL needs at least a 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
		message(FATAL_ERROR "USER-INTEL needs at least a 2016 Intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
		endif()
		else()
		message(WARNING "USER-INTEL gives best performance with Intel compilers")
		endif()

		if(NOT BUILD_OMP)
		message(FATAL_ERROR "USER-INTEL requires OpenMP")
		find_package(TBB QUIET)
		if(TBB_FOUND)
		list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES})
		else()
		add_definitions(-DLMP_INTEL_NO_TBB)
		if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		message(WARNING "USER-INTEL with Intel compilers should use TBB malloc libraries")
		endif()
		endif()

		if(NOT ${LAMMPS_MEMALIGN} STREQUAL "64")
		message(FATAL_ERROR "USER-INTEL is only useful with LAMMPS_MEMALIGN=64")
		find_package(MKL QUIET)
		if(MKL_FOUND)
		add_definitions(-DLMP_USE_MKL_RNG)
		list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
		else()
		message(STATUS "Pair style dpd/intel will be faster with MKL libraries")
		endif()

		set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
		set(INTEL_ARCH_VALUES cpu knl)
		set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
		validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
		string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)
		if((NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "64") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "128") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "256"))
		message(FATAL_ERROR "USER-INTEL only supports memory alignment of 64, 128 or 256 on this platform")
		endif()

		if(INTEL_ARCH STREQUAL "KNL")
		if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		message(FATAL_ERROR "Must use Intel compiler with USER-INTEL for KNL architecture")
		endif()
		set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload")
		set(MIC_OPTIONS "-qoffload-option,mic,compiler,\"-fp-model fast=2 -mGLOB_default_function_attrs=\\\"gather_scatter_loop_unroll=4\\\"\"")
		add_compile_options(-xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})
		add_definitions(-DLMP_INTEL_OFFLOAD)
		else()
		if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
		else()
		@@ -1101,28 +1162,28 @@ if(PKG_USER-INTEL)
		add_compile_options(${_FLAG})
		endif()
		endforeach()
		else()
		add_compile_options(-O3 -ffast-math)
		endif()
		endif()

		add_definitions(-DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG)

		list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES} ${MKL_LIBRARIES})

		# collect sources
		set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
		set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h
		${USER-INTEL_SOURCES_DIR}/intel_buffers.h
		set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/fix_intel.cpp
		${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp
		${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
		${USER-INTEL_SOURCES_DIR}/math_extra_intel.h
		${USER-INTEL_SOURCES_DIR}/nbin_intel.h
		${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
		${USER-INTEL_SOURCES_DIR}/npair_intel.h
		${USER-INTEL_SOURCES_DIR}/npair_intel.cpp
		${USER-INTEL_SOURCES_DIR}/intel_simd.h
		${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h)
		${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)

		set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")

		# detects styles which have USER-INTEL version
		RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES)
		# detect styles which have a USER-INTEL version
		RegisterStylesExt(${USER-INTEL_SOURCES_DIR} intel USER-INTEL_SOURCES)
		RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h)
		RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h)
		RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h)
		RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)

		get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)

		@@ -1169,6 +1230,10 @@ if(PKG_GPU)
		message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")
		endif()
		option(CUDPP_OPT "Enable CUDPP_OPT" ON)
		option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF)
		if(CUDA_MPS_SUPPORT)
		set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")
		endif()

		set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")

		@@ -1232,7 +1297,7 @@ if(PKG_GPU)
		add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
		target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
		target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
		target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT)
		target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS})
		if(CUDPP_OPT)
		target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
		target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
		@@ -1326,6 +1391,18 @@ message(STATUS "Generating lmpinstalledpkgs.h...")
		file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${temp}" )
		execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h")

		######################################
		# Generate lmpgitversion.h
		######################################
		add_custom_target(gitversion COMMAND ${CMAKE_COMMAND}
		-DCMAKE_CURRENT_SOURCE_DIR="${CMAKE_CURRENT_SOURCE_DIR}"
		-DGIT_EXECUTABLE="${GIT_EXECUTABLE}"
		-DGIT_FOUND="${GIT_FOUND}"
		-DLAMMPS_STYLE_HEADERS_DIR="${LAMMPS_STYLE_HEADERS_DIR}"
		-P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/generate_lmpgitversion.cmake)
		set_property(DIRECTORY APPEND PROPERTY ADDITIONAL_MAKE_CLEAN_FILES ${LAMMPS_STYLE_HEADERS_DIR}/gitversion.h)
		list(APPEND LAMMPS_DEPS gitversion)

		###########################################
		# Actually add executable and lib to build
		############################################
		@@ -1447,6 +1524,49 @@ install(
		DESTINATION ${CMAKE_INSTALL_SYSCONFDIR}/profile.d
		)

		###############################################################################
		# Install LAMMPS lib and python module into site-packages folder with
		# "install-python" target. Behaves exactly like "make install-python" for
		# conventional build. Only available, if a shared library is built.
		# This is primarily for people that only want to use the Python wrapper.
		###############################################################################
		if(BUILD_LIB AND BUILD_SHARED_LIBS)
		find_package(PythonInterp)
		if (PYTHONINTERP_FOUND)
		add_custom_target(
		install-python
		${PYTHON_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h
		-m ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py
		-l ${CMAKE_BINARY_DIR}/liblammps${CMAKE_SHARED_LIBRARY_SUFFIX}
		WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/../python
		COMMENT "Installing LAMMPS Python module")
		else()
		add_custom_target(
		install-python
		${CMAKE_COMMAND} -E echo "Must have Python installed to install the LAMMPS Python module")
		endif()
		else()
		add_custom_target(
		install-python
		${CMAKE_COMMAND} -E echo "Must build LAMMPS as a shared library to use the Python module")
		endif()

		###############################################################################
		# Add LAMMPS python module to "install" target. This is taylored for building
		# LAMMPS for package managers and with different prefix settings.
		# This requires either a shared library or that the PYTHON package is included.
		###############################################################################
		if((BUILD_LIB AND BUILD_SHARED_LIBS) OR (PKG_PYTHON))
		find_package(PythonInterp)
		if (PYTHONINTERP_FOUND)
		execute_process(COMMAND ${PYTHON_EXECUTABLE}
		-c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"
		OUTPUT_VARIABLE PYTHON_DEFAULT_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)
		set(PYTHON_INSTDIR ${PYTHON_DEFAULT_INSTDIR} CACHE PATH "Installation folder for LAMMPS Python module")
		install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})
		endif()
		endif()

		###############################################################################
		# Testing
		#

cmake/Modules/FindKIM-API-V2.cmake→cmake/Modules/FindKIM-API.cmake

+11 −11

Original line number	Diff line number	Diff line
		@@ -19,7 +19,7 @@
		#

		#
		# Copyright (c) 2013--2018, Regents of the University of Minnesota.
		# Copyright (c) 2013--2019, Regents of the University of Minnesota.
		# All rights reserved.
		#
		# Contributors:
		@@ -28,23 +28,23 @@
		# Ryan S. Elliott
		#

		# - Find KIM-API-V2
		# - Find KIM-API
		#
		# sets standard pkg_check_modules variables plus:
		#
		# KIM-API-V2-CMAKE_C_COMPILER
		# KIM-API-V2-CMAKE_CXX_COMPILER
		# KIM-API-V2-CMAKE_Fortran_COMPILER
		# KIM-API-CMAKE_C_COMPILER
		# KIM-API-CMAKE_CXX_COMPILER
		# KIM-API-CMAKE_Fortran_COMPILER
		#
		find_package(PkgConfig REQUIRED)
		include(FindPackageHandleStandardArgs)

		pkg_check_modules(KIM-API-V2 REQUIRED libkim-api-v2>=2.0)
		pkg_check_modules(KIM-API REQUIRED libkim-api>=2.0)

		pkg_get_variable(KIM-API-V2-CMAKE_C_COMPILER libkim-api-v2 CMAKE_C_COMPILER)
		pkg_get_variable(KIM-API-V2-CMAKE_CXX_COMPILER libkim-api-v2 CMAKE_CXX_COMPILER)
		pkg_get_variable(KIM-API-V2_CMAKE_Fortran_COMPILER libkim-api-v2 CMAKE_Fortran_COMPILER)
		pkg_get_variable(KIM-API-V2-CMAKE_C_COMPILER libkim-api CMAKE_C_COMPILER)
		pkg_get_variable(KIM-API-V2-CMAKE_CXX_COMPILER libkim-api CMAKE_CXX_COMPILER)
		pkg_get_variable(KIM-API-V2_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER)

		# handle the QUIETLY and REQUIRED arguments and set KIM-API-V2_FOUND to TRUE
		# handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE
		# if all listed variables are TRUE
		find_package_handle_standard_args(KIM-API-V2 REQUIRED_VARS KIM-API-V2_LIBRARIES)
		find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES)

cmake/Modules/StyleHeaderUtils.cmake

+4 −0

Original line number	Diff line number	Diff line
		@@ -91,6 +91,10 @@ function(RegisterFixStyle path)
		AddStyleHeader(${path} FIX)
		endfunction(RegisterFixStyle)

		function(RegisterIntegrateStyle path)
		AddStyleHeader(${path} INTEGRATE)
		endfunction(RegisterIntegrateStyle)

		function(RegisterStyles search_path)
		FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force
		FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid

cmake/Modules/generate_lmpgitversion.cmake

0 → 100644

+30 −0

Original line number	Diff line number	Diff line
		set(temp "#ifndef LMP_GIT_VERSION_H\n#define LMP_GIT_VERSION_H\n")
		set(temp_git_commit "(unknown)")
		set(temp_git_branch "(unknown)")
		set(temp_git_describe "(unknown)")
		set(temp_git_info "false")
		if(GIT_FOUND AND EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/../.git)
		set(temp_git_info "true")
		execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/.. rev-parse HEAD
		OUTPUT_VARIABLE temp_git_commit
		ERROR_QUIET
		OUTPUT_STRIP_TRAILING_WHITESPACE)
		execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/.. rev-parse --abbrev-ref HEAD
		OUTPUT_VARIABLE temp_git_branch
		ERROR_QUIET
		OUTPUT_STRIP_TRAILING_WHITESPACE)
		execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/.. describe --dirty=-modified
		OUTPUT_VARIABLE temp_git_describe
		ERROR_QUIET
		OUTPUT_STRIP_TRAILING_WHITESPACE)
		endif()

		set(temp "${temp}const bool LAMMPS_NS::LAMMPS::has_git_info = ${temp_git_info};\n")
		set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_commit[] = \"${temp_git_commit}\";\n")
		set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_branch[] = \"${temp_git_branch}\";\n")
		set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_descriptor[] = \"${temp_git_describe}\";\n")
		set(temp "${temp}#endif\n\n")

		message(STATUS "Generating lmpgitversion.h...")
		file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${temp}" )
		execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h")

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