synchronize CMake scripting with upstream
This commit is contained in:
Axel Kohlmeyer
@ -3,6 +3,7 @@
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# This file is part of LAMMPS
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# Created by Christoph Junghans and Richard Berger
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cmake_minimum_required(VERSION 3.10)
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########################################
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# set policy to silence warnings about ignoring <PackageName>_ROOT but use it
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if(POLICY CMP0074)
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cmake_policy(SET CMP0074 NEW)
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@ -16,6 +17,17 @@ endif()
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if(POLICY CMP0109)
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cmake_policy(SET CMP0109 OLD)
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endif()
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# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
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if(POLICY CMP0135)
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cmake_policy(SET CMP0135 OLD)
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endif()
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########################################
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# Use CONFIGURE_DEPENDS as option for file(GLOB...) when available
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if(CMAKE_VERSION VERSION_LESS 3.12)
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unset(CONFIGURE_DEPENDS)
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else()
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set(CONFIGURE_DEPENDS CONFIGURE_DEPENDS)
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endif()
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########################################
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project(lammps CXX)
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@ -104,7 +116,7 @@ if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
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if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
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set(CMAKE_TUNE_DEFAULT "-xCOMMON-AVX512")
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else()
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set(CMAKE_TUNE_DEFAULT "-xHost")
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set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=2196")
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endif()
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endif()
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endif()
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@ -139,13 +151,11 @@ set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions")
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# ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
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# and prints lots of pointless warnings about "unsafe" functions
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if(MSVC)
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if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
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if((CMAKE_CXX_COMPILER_ID STREQUAL "MSVC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Intel"))
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add_compile_options(/Zc:__cplusplus)
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add_compile_options(/wd4244)
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add_compile_options(/wd4267)
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if(LAMMPS_EXCEPTIONS)
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add_compile_options(/EHsc)
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endif()
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add_compile_options(/EHsc)
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endif()
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add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
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endif()
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@ -158,6 +168,19 @@ endif()
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########################################################################
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# User input options #
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########################################################################
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# set path to python interpreter and thus enforcing python version when
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# in a virtual environment and PYTHON_EXECUTABLE is not set on command line
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if(DEFINED ENV{VIRTUAL_ENV} AND NOT PYTHON_EXECUTABLE)
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if(CMAKE_HOST_SYSTEM_NAME STREQUAL "Windows")
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set(PYTHON_EXECUTABLE "$ENV{VIRTUAL_ENV}/Scripts/python.exe")
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else()
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set(PYTHON_EXECUTABLE "$ENV{VIRTUAL_ENV}/bin/python")
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endif()
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set(Python_EXECUTABLE "${PYTHON_EXECUTABLE}")
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message(STATUS "Running in virtual environment: $ENV{VIRTUAL_ENV}\n"
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" Setting Python interpreter to: ${PYTHON_EXECUTABLE}")
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endif()
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set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically")
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mark_as_advanced(LAMMPS_MACHINE)
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if(LAMMPS_MACHINE)
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@ -179,8 +202,8 @@ else()
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endif()
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include(GNUInstallDirs)
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file(GLOB ALL_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)
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file(GLOB MAIN_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
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file(GLOB ALL_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)
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file(GLOB MAIN_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_SOURCE_DIR}/main.cpp)
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list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES})
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add_library(lammps ${ALL_SOURCES})
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@ -376,6 +399,7 @@ pkg_depends(DIELECTRIC EXTRA-PAIR)
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pkg_depends(CG-DNA MOLECULE)
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pkg_depends(CG-DNA ASPHERE)
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pkg_depends(ELECTRODE KSPACE)
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pkg_depends(EXTRA-MOLECULE MOLECULE)
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# detect if we may enable OpenMP support by default
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set(BUILD_OMP_DEFAULT OFF)
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@ -423,8 +447,8 @@ if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_LATTE OR PKG_ELECTRODE
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status(FATAL_ERROR "Cannot build internal linear algebra library as CMake build tool lacks Fortran support")
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endif()
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enable_language(Fortran)
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file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
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add_library(linalg STATIC ${LAPACK_SOURCES})
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file(GLOB LINALG_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
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add_library(linalg STATIC ${LINALG_SOURCES})
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set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_MACHINE})
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set(BLAS_LIBRARIES "$<TARGET_FILE:linalg>")
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set(LAPACK_LIBRARIES "$<TARGET_FILE:linalg>")
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@ -552,8 +576,8 @@ endforeach()
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foreach(PKG ${STANDARD_PACKAGES})
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set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
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file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
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file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/[^.]*.h)
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file(GLOB ${PKG}_SOURCES ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
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file(GLOB ${PKG}_HEADERS ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.h)
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# check for package files in src directory due to old make system
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DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
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@ -580,8 +604,8 @@ endforeach()
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foreach(PKG ${SUFFIX_PACKAGES})
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set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})
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file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
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file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/[^.]*.h)
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file(GLOB ${PKG}_SOURCES ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.cpp)
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file(GLOB ${PKG}_HEADERS ${CONFIGURE_DEPENDS} ${${PKG}_SOURCES_DIR}/[^.]*.h)
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# check for package files in src directory due to old make system
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DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})
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@ -597,10 +621,10 @@ foreach(PKG_LIB POEMS ATC AWPMD H5MD MESONT)
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string(TOLOWER "${PKG_LIB}" PKG_LIB)
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if(PKG_LIB STREQUAL "mesont")
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enable_language(Fortran)
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file(GLOB_RECURSE ${PKG_LIB}_SOURCES
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file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${CONFIGURE_DEPENDS}
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${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.f90)
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else()
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file(GLOB_RECURSE ${PKG_LIB}_SOURCES
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file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${CONFIGURE_DEPENDS}
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${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c
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${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)
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endif()
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@ -719,18 +743,17 @@ list(FIND LANGUAGES "Fortran" _index)
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if(_index GREATER -1)
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target_link_libraries(lammps PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
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endif()
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set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h compute.h dihedral.h domain.h error.h fix.h force.h group.h improper.h
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input.h info.h kspace.h lammps.h lattice.h library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h
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pair.h pointers.h region.h timer.h universe.h update.h utils.h variable.h)
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if(LAMMPS_EXCEPTIONS)
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list(APPEND LAMMPS_CXX_HEADERS exceptions.h)
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endif()
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set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h command.h compute.h dihedral.h domain.h
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error.h exceptions.h fix.h force.h group.h improper.h input.h info.h kspace.h lammps.h lattice.h
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library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h pair.h
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platform.h pointers.h region.h timer.h universe.h update.h utils.h variable.h)
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set(LAMMPS_FMT_HEADERS core.h format.h)
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set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})
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set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})
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set_target_properties(lammps PROPERTIES PREFIX "lib")
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target_include_directories(lammps PUBLIC $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/lammps>)
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file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps)
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file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt)
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foreach(_HEADER ${LAMMPS_CXX_HEADERS})
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add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/${_HEADER})
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add_custom_target(${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER})
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@ -739,6 +762,14 @@ foreach(_HEADER ${LAMMPS_CXX_HEADERS})
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install(FILES ${LAMMPS_SOURCE_DIR}/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
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endif()
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endforeach()
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foreach(_HEADER ${LAMMPS_FMT_HEADERS})
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add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER})
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add_custom_target(fmt_${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/fmt/${_HEADER})
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add_dependencies(lammps fmt_${_HEADER})
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if(BUILD_SHARED_LIBS)
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install(FILES ${LAMMPS_SOURCE_DIR}/fmt/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps/fmt)
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endif()
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endforeach()
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target_include_directories(lammps INTERFACE $<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}/includes>)
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add_library(LAMMPS::lammps ALIAS lammps)
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get_target_property(LAMMPS_DEFINES lammps INTERFACE_COMPILE_DEFINITIONS)
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@ -793,9 +824,13 @@ if(BUILD_SHARED_LIBS)
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set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8 3.7 3.6)
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find_package(PythonInterp) # Deprecated since version 3.12
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if(PYTHONINTERP_FOUND)
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set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
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set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
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endif()
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else()
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# backward compatibility
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if(PYTHON_EXECUTABLE)
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set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
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endif()
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find_package(Python COMPONENTS Interpreter)
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endif()
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if(BUILD_IS_MULTI_CONFIG)
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@ -828,16 +863,25 @@ endif()
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###############################################################################
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if(BUILD_SHARED_LIBS OR PKG_PYTHON)
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if(CMAKE_VERSION VERSION_LESS 3.12)
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# adjust so we find Python 3 versions before Python 2 on old systems with old CMake
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set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8 3.7 3.6)
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find_package(PythonInterp) # Deprecated since version 3.12
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if(PYTHONINTERP_FOUND)
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set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
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set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
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endif()
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else()
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# backward compatibility
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if(PYTHON_EXECUTABLE)
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set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
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endif()
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find_package(Python COMPONENTS Interpreter)
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endif()
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if(Python_EXECUTABLE)
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file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/python)
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install(CODE "execute_process(COMMAND ${Python_EXECUTABLE} setup.py build -b ${CMAKE_BINARY_DIR}/python install --prefix=${CMAKE_INSTALL_PREFIX} --root=\$ENV{DESTDIR}/ WORKING_DIRECTORY ${LAMMPS_PYTHON_DIR})")
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file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/python/lib)
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file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/python/src)
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file(COPY ${LAMMPS_SOURCE_DIR}/version.h DESTINATION ${CMAKE_BINARY_DIR}/python/src)
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file(COPY ${LAMMPS_PYTHON_DIR}/README ${LAMMPS_PYTHON_DIR}/pyproject.toml ${LAMMPS_PYTHON_DIR}/setup.py ${LAMMPS_PYTHON_DIR}/lammps DESTINATION ${CMAKE_BINARY_DIR}/python/lib)
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install(CODE "if(\"\$ENV{DESTDIR}\" STREQUAL \"\")\n execute_process(COMMAND ${Python_EXECUTABLE} -m pip install -v ${CMAKE_BINARY_DIR}/python/lib --prefix=${CMAKE_INSTALL_PREFIX})\n else()\n execute_process(COMMAND ${Python_EXECUTABLE} -m pip install -v ${CMAKE_BINARY_DIR}/python/lib --prefix=${CMAKE_INSTALL_PREFIX} --root=\$ENV{DESTDIR})\n endif()")
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endif()
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endif()
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@ -863,6 +907,7 @@ feature_summary(DESCRIPTION "The following tools and libraries have been found a
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message(STATUS "<<< Build configuration >>>
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LAMMPS Version: ${PROJECT_VERSION}
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Operating System: ${CMAKE_SYSTEM_NAME} ${CMAKE_LINUX_DISTRO} ${CMAKE_DISTRO_VERSION}
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CMake Version: ${CMAKE_VERSION}
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Build type: ${LAMMPS_BUILD_TYPE}
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Install path: ${CMAKE_INSTALL_PREFIX}
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Generator: ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM}")
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@ -72,7 +72,7 @@
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"configurationType": "Debug",
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"buildRoot": "${workspaceRoot}\\build\\${name}",
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"installRoot": "${workspaceRoot}\\install\\${name}",
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"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe",
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"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe -DBUILD_MPI=off",
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"buildCommandArgs": "",
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"ctestCommandArgs": "",
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"inheritEnvironments": [ "clang_cl_x64" ],
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@ -105,7 +105,7 @@
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||||
"configurationType": "Release",
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"buildRoot": "${workspaceRoot}\\build\\${name}",
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"installRoot": "${workspaceRoot}\\install\\${name}",
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"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe",
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"cmakeCommandArgs": "-C ${workspaceRoot}\\cmake\\presets\\windows.cmake -DCMAKE_C_COMPILER=clang-cl.exe -DCMAKE_CXX_COMPILER=clang-cl.exe -DBUILD_MPI=off",
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"buildCommandArgs": "",
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"ctestCommandArgs": "-V",
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||||
"inheritEnvironments": [ "clang_cl_x64" ],
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@ -305,4 +305,4 @@
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]
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||||
}
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]
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||||
}
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||||
}
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@ -17,7 +17,7 @@ if(BUILD_DOC)
|
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endif()
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find_package(Doxygen 1.8.10 REQUIRED)
|
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||||
file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/[^.]*.rst)
|
||||
file(GLOB DOC_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_DOC_DIR}/src/[^.]*.rst)
|
||||
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||||
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||||
add_custom_command(
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@ -65,7 +65,7 @@ if(BUILD_DOC)
|
||||
"${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz"
|
||||
EXPECTED_MD5 ${MATHJAX_MD5})
|
||||
execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf mathjax.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
|
||||
file(GLOB MATHJAX_VERSION_DIR ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*)
|
||||
file(GLOB MATHJAX_VERSION_DIR ${CONFIGURE_DEPENDS} ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*)
|
||||
execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${DOC_BUILD_STATIC_DIR}/mathjax)
|
||||
endif()
|
||||
|
||||
|
||||
@ -1,5 +1,10 @@
|
||||
# Find clang-format
|
||||
find_program(ClangFormat_EXECUTABLE NAMES clang-format
|
||||
clang-format-15.0
|
||||
clang-format-14.0
|
||||
clang-format-13.0
|
||||
clang-format-12.0
|
||||
clang-format-11.0
|
||||
clang-format-10.0
|
||||
clang-format-9.0
|
||||
clang-format-8.0
|
||||
@ -14,19 +19,27 @@ if(ClangFormat_EXECUTABLE)
|
||||
OUTPUT_VARIABLE clang_format_version
|
||||
ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
|
||||
|
||||
|
||||
if(clang_format_version MATCHES "^clang-format version .*")
|
||||
# Arch Linux
|
||||
if(clang_format_version MATCHES "^(Ubuntu |)clang-format version .*")
|
||||
# Arch Linux output:
|
||||
# clang-format version 10.0.0
|
||||
|
||||
# Ubuntu 18.04 LTS Output
|
||||
#
|
||||
# Ubuntu 18.04 LTS output:
|
||||
# clang-format version 6.0.0-1ubuntu2 (tags/RELEASE_600/final)
|
||||
string(REGEX REPLACE "clang-format version ([0-9.]+).*"
|
||||
"\\1"
|
||||
#
|
||||
# Ubuntu 20.04 LTS output:
|
||||
# clang-format version 10.0.0-4ubuntu1
|
||||
#
|
||||
# Ubuntu 22.04 LTS output:
|
||||
# Ubuntu clang-format version 14.0.0-1ubuntu1
|
||||
#
|
||||
# Fedora 36 output:
|
||||
# clang-format version 14.0.5 (Fedora 14.0.5-1.fc36)
|
||||
string(REGEX REPLACE "^(Ubuntu |)clang-format version ([0-9.]+).*"
|
||||
"\\2"
|
||||
ClangFormat_VERSION
|
||||
"${clang_format_version}")
|
||||
elseif(clang_format_version MATCHES ".*LLVM version .*")
|
||||
# CentOS 7 Output
|
||||
# CentOS 7 output:
|
||||
# LLVM (http://llvm.org/):
|
||||
# LLVM version 3.4.2
|
||||
# Optimized build.
|
||||
|
||||
@ -65,7 +65,7 @@ endfunction(validate_option)
|
||||
|
||||
# helper function for getting the most recently modified file or folder from a glob pattern
|
||||
function(get_newest_file path variable)
|
||||
file(GLOB _dirs ${path})
|
||||
file(GLOB _dirs ${CONFIGURE_DEPENDS} ${path})
|
||||
set(_besttime 2000-01-01T00:00:00)
|
||||
set(_bestfile "<unknown>")
|
||||
foreach(_dir ${_dirs})
|
||||
@ -112,45 +112,76 @@ if(BUILD_MPI)
|
||||
set(MPI_CXX_SKIP_MPICXX TRUE)
|
||||
# We use a non-standard procedure to cross-compile with MPI on Windows
|
||||
if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
|
||||
# Download and configure custom MPICH files for Windows
|
||||
message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
|
||||
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
|
||||
set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
|
||||
mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
|
||||
# Download and configure MinGW compatible MPICH development files for Windows
|
||||
option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF)
|
||||
if(USE_MSMPI)
|
||||
message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
|
||||
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
|
||||
set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
|
||||
|
||||
include(ExternalProject)
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN64_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
include(ExternalProject)
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN64_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmsmpi.a)
|
||||
else()
|
||||
message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI")
|
||||
endif()
|
||||
|
||||
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
|
||||
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
|
||||
set_target_properties(MPI::MPI_CXX PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
|
||||
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
add_dependencies(MPI::MPI_CXX mpi4win_build)
|
||||
|
||||
# set variables for status reporting at the end of CMake run
|
||||
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
|
||||
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a")
|
||||
else()
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN32_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
# Download and configure custom MPICH files for Windows
|
||||
message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
|
||||
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
|
||||
|
||||
include(ExternalProject)
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN64_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
else()
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN32_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
endif()
|
||||
|
||||
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
|
||||
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
|
||||
set_target_properties(MPI::MPI_CXX PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
|
||||
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
add_dependencies(MPI::MPI_CXX mpi4win_build)
|
||||
|
||||
# set variables for status reporting at the end of CMake run
|
||||
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
|
||||
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
|
||||
endif()
|
||||
|
||||
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
|
||||
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
|
||||
set_target_properties(MPI::MPI_CXX PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
|
||||
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
add_dependencies(MPI::MPI_CXX mpi4win_build)
|
||||
|
||||
# set variables for status reporting at the end of CMake run
|
||||
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
|
||||
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
|
||||
else()
|
||||
find_package(MPI REQUIRED)
|
||||
option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
|
||||
|
||||
@ -41,7 +41,7 @@ endfunction()
|
||||
|
||||
# helper function for getting the most recently modified file or folder from a glob pattern
|
||||
function(get_newest_file path variable)
|
||||
file(GLOB _dirs ${path})
|
||||
file(GLOB _dirs ${CONFIGURE_DEPENDS} ${path})
|
||||
set(_besttime 2000-01-01T00:00:00)
|
||||
set(_bestfile "<unknown>")
|
||||
foreach(_dir ${_dirs})
|
||||
@ -80,8 +80,8 @@ endfunction()
|
||||
|
||||
function(check_for_autogen_files source_dir)
|
||||
message(STATUS "Running check for auto-generated files from make-based build system")
|
||||
file(GLOB SRC_AUTOGEN_FILES ${source_dir}/style_*.h)
|
||||
file(GLOB SRC_AUTOGEN_PACKAGES ${source_dir}/packages_*.h)
|
||||
file(GLOB SRC_AUTOGEN_FILES ${CONFIGURE_DEPENDS} ${source_dir}/style_*.h)
|
||||
file(GLOB SRC_AUTOGEN_PACKAGES ${CONFIGURE_DEPENDS} ${source_dir}/packages_*.h)
|
||||
list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${source_dir}/lmpinstalledpkgs.h ${source_dir}/lmpgitversion.h)
|
||||
list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${source_dir}/mliap_model_python_couple.h ${source_dir}/mliap_model_python_couple.cpp)
|
||||
foreach(_SRC ${SRC_AUTOGEN_FILES})
|
||||
@ -100,7 +100,7 @@ endfunction()
|
||||
|
||||
macro(pkg_depends PKG1 PKG2)
|
||||
if(PKG_${PKG1} AND NOT (PKG_${PKG2} OR BUILD_${PKG2}))
|
||||
message(FATAL_ERROR "The ${PKG1} package needs LAMMPS to be build with the ${PKG2} package")
|
||||
message(FATAL_ERROR "The ${PKG1} package needs LAMMPS to be built with the ${PKG2} package")
|
||||
endif()
|
||||
endmacro()
|
||||
|
||||
|
||||
@ -1,39 +1,74 @@
|
||||
# Download and configure custom MPICH files for Windows
|
||||
message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
|
||||
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
|
||||
set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
|
||||
mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
|
||||
# Download and configure MinGW compatible MPICH development files for Windows
|
||||
option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF)
|
||||
|
||||
include(ExternalProject)
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN64_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
if(USE_MSMPI)
|
||||
message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
|
||||
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
|
||||
set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
|
||||
|
||||
include(ExternalProject)
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN64_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmsmpi.a)
|
||||
else()
|
||||
message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI")
|
||||
endif()
|
||||
|
||||
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
|
||||
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
|
||||
set_target_properties(MPI::MPI_CXX PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
|
||||
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
add_dependencies(MPI::MPI_CXX mpi4win_build)
|
||||
|
||||
# set variables for status reporting at the end of CMake run
|
||||
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
|
||||
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a")
|
||||
else()
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN32_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
message(STATUS "Downloading and configuring MPICH2-1.4.1 for Windows cross-compilation")
|
||||
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
|
||||
set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
|
||||
set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
|
||||
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
|
||||
mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
|
||||
|
||||
include(ExternalProject)
|
||||
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN64_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
else()
|
||||
ExternalProject_Add(mpi4win_build
|
||||
URL ${MPICH2_WIN32_DEVEL_URL}
|
||||
URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
|
||||
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
|
||||
endif()
|
||||
|
||||
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
|
||||
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
|
||||
set_target_properties(MPI::MPI_CXX PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
|
||||
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
add_dependencies(MPI::MPI_CXX mpi4win_build)
|
||||
|
||||
# set variables for status reporting at the end of CMake run
|
||||
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
|
||||
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
|
||||
endif()
|
||||
|
||||
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
|
||||
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
|
||||
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
|
||||
set_target_properties(MPI::MPI_CXX PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
|
||||
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
add_dependencies(MPI::MPI_CXX mpi4win_build)
|
||||
|
||||
# set variables for status reporting at the end of CMake run
|
||||
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
|
||||
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
|
||||
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
set(COLVARS_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars)
|
||||
|
||||
file(GLOB COLVARS_SOURCES ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
|
||||
file(GLOB COLVARS_SOURCES ${CONFIGURE_DEPENDS} ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
|
||||
|
||||
option(COLVARS_DEBUG "Debugging messages for Colvars (quite verbose)" OFF)
|
||||
|
||||
@ -9,7 +9,7 @@ option(COLVARS_LEPTON "Build and link the Lepton library" ON)
|
||||
|
||||
if(COLVARS_LEPTON)
|
||||
set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton)
|
||||
file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp)
|
||||
file(GLOB LEPTON_SOURCES ${CONFIGURE_DEPENDS} ${LEPTON_DIR}/src/[^.]*.cpp)
|
||||
add_library(lepton STATIC ${LEPTON_SOURCES})
|
||||
# Change the define below to LEPTON_BUILDING_SHARED_LIBRARY when linking Lepton as a DLL with MSVC
|
||||
target_compile_definitions(lepton PRIVATE -DLEPTON_BUILDING_STATIC_LIBRARY)
|
||||
|
||||
@ -26,7 +26,7 @@ elseif(GPU_PREC STREQUAL "SINGLE")
|
||||
set(GPU_PREC_SETTING "SINGLE_SINGLE")
|
||||
endif()
|
||||
|
||||
file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
|
||||
file(GLOB GPU_LIB_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
|
||||
file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
|
||||
|
||||
if(GPU_API STREQUAL "CUDA")
|
||||
@ -55,7 +55,7 @@ if(GPU_API STREQUAL "CUDA")
|
||||
set(GPU_ARCH "sm_50" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")
|
||||
|
||||
# ensure that no *cubin.h files exist from a compile in the lib/gpu folder
|
||||
file(GLOB GPU_LIB_OLD_CUBIN_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/*_cubin.h)
|
||||
file(GLOB GPU_LIB_OLD_CUBIN_HEADERS ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/*_cubin.h)
|
||||
if(GPU_LIB_OLD_CUBIN_HEADERS)
|
||||
message(FATAL_ERROR "########################################################################\n"
|
||||
"Found file(s) generated by the make-based build system in lib/gpu\n"
|
||||
@ -65,15 +65,15 @@ if(GPU_API STREQUAL "CUDA")
|
||||
"########################################################################")
|
||||
endif()
|
||||
|
||||
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
file(GLOB GPU_LIB_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
|
||||
|
||||
cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
|
||||
|
||||
if(CUDPP_OPT)
|
||||
cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
|
||||
file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
|
||||
file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
|
||||
file(GLOB GPU_LIB_CUDPP_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
|
||||
file(GLOB GPU_LIB_CUDPP_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
|
||||
endif()
|
||||
|
||||
# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
|
||||
@ -82,6 +82,7 @@ if(GPU_API STREQUAL "CUDA")
|
||||
|
||||
# apply the following to build "fat" CUDA binaries only for known CUDA toolkits since version 8.0
|
||||
# only the Kepler achitecture and beyond is supported
|
||||
# comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
|
||||
if(CUDA_VERSION VERSION_LESS 8.0)
|
||||
message(FATAL_ERROR "CUDA Toolkit version 8.0 or later is required")
|
||||
elseif(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
|
||||
@ -120,14 +121,14 @@ if(GPU_API STREQUAL "CUDA")
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
|
||||
endif()
|
||||
# Hopper (GPU Arch 9.0) is supported by CUDA 12.0? and later
|
||||
# Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
|
||||
endif()
|
||||
# Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
|
||||
endif()
|
||||
# # Lovelace (GPU Arch 9.x) is supported by CUDA 12.0? and later
|
||||
#if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
|
||||
# string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_9x,code=[sm_9x,compute_9x]")
|
||||
#endif()
|
||||
endif()
|
||||
|
||||
cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS ${CUDA_REQUEST_PIC}
|
||||
@ -182,7 +183,7 @@ elseif(GPU_API STREQUAL "OPENCL")
|
||||
include(OpenCLUtils)
|
||||
set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
|
||||
|
||||
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
file(GLOB GPU_LIB_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
list(REMOVE_ITEM GPU_LIB_CU
|
||||
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu
|
||||
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu
|
||||
@ -233,7 +234,8 @@ elseif(GPU_API STREQUAL "OPENCL")
|
||||
elseif(GPU_API STREQUAL "HIP")
|
||||
if(NOT DEFINED HIP_PATH)
|
||||
if(NOT DEFINED ENV{HIP_PATH})
|
||||
set(HIP_PATH "/opt/rocm/hip" CACHE PATH "Path to HIP installation")
|
||||
message(FATAL_ERROR "GPU_API=HIP requires HIP_PATH to be defined.\n"
|
||||
"Either pass the HIP_PATH as a CMake option via -DHIP_PATH=... or set the HIP_PATH environment variable.")
|
||||
else()
|
||||
set(HIP_PATH $ENV{HIP_PATH} CACHE PATH "Path to HIP installation")
|
||||
endif()
|
||||
@ -261,6 +263,8 @@ elseif(GPU_API STREQUAL "HIP")
|
||||
|
||||
if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd")
|
||||
set(HIP_ARCH "gfx906" CACHE STRING "HIP target architecture")
|
||||
elseif(HIP_PLATFORM STREQUAL "spirv")
|
||||
set(HIP_ARCH "spirv" CACHE STRING "HIP target architecture")
|
||||
elseif(HIP_PLATFORM STREQUAL "nvcc")
|
||||
find_package(CUDA REQUIRED)
|
||||
set(HIP_ARCH "sm_50" CACHE STRING "HIP primary CUDA architecture (e.g. sm_60)")
|
||||
@ -273,6 +277,7 @@ elseif(GPU_API STREQUAL "HIP")
|
||||
else()
|
||||
# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
|
||||
# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
|
||||
# comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
|
||||
set(HIP_CUDA_GENCODE "-arch=${HIP_ARCH}")
|
||||
# Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
|
||||
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
|
||||
@ -302,14 +307,22 @@ elseif(GPU_API STREQUAL "HIP")
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
|
||||
endif()
|
||||
# Hopper (GPU Arch 9.0) is supported by CUDA 12.0? and later
|
||||
# Ampere (GPU Arch 8.6) is supported by CUDA 11.1 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
|
||||
endif()
|
||||
# Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
|
||||
endif()
|
||||
# Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later
|
||||
if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
|
||||
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
|
||||
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
|
||||
endif()
|
||||
endif()
|
||||
endif()
|
||||
|
||||
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
file(GLOB GPU_LIB_CU ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
|
||||
list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
|
||||
|
||||
set(GPU_LIB_CU_HIP "")
|
||||
@ -340,7 +353,14 @@ elseif(GPU_API STREQUAL "HIP")
|
||||
VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --fatbin --use_fast_math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} ${HIP_CUDA_GENCODE} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_FILE}
|
||||
DEPENDS ${CU_FILE}
|
||||
COMMENT "Generating ${CU_NAME}.cubin")
|
||||
endif()
|
||||
elseif(HIP_PLATFORM STREQUAL "spirv")
|
||||
configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
|
||||
|
||||
add_custom_command(OUTPUT ${CUBIN_FILE}
|
||||
VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} -c -O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
|
||||
DEPENDS ${CU_CPP_FILE}
|
||||
COMMENT "Gerating ${CU_NAME}.cubin")
|
||||
endif()
|
||||
|
||||
add_custom_command(OUTPUT ${CUBIN_H_FILE}
|
||||
COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR} -D VARNAME=${CU_NAME} -D HEADER_FILE=${CUBIN_H_FILE} -D SOURCE_FILE=${CUBIN_FILE} -P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/GenerateBinaryHeader.cmake
|
||||
|
||||
@ -3,6 +3,7 @@
|
||||
if(CMAKE_CXX_STANDARD LESS 14)
|
||||
message(FATAL_ERROR "The KOKKOS package requires the C++ standard to be set to at least C++14")
|
||||
endif()
|
||||
|
||||
########################################################################
|
||||
# consistency checks and Kokkos options/settings required by LAMMPS
|
||||
if(Kokkos_ENABLE_CUDA)
|
||||
|
||||
@ -23,8 +23,9 @@ if(DOWNLOAD_LATTE)
|
||||
# CMake cannot pass BLAS or LAPACK library variable to external project if they are a list
|
||||
list(LENGTH BLAS_LIBRARIES} NUM_BLAS)
|
||||
list(LENGTH LAPACK_LIBRARIES NUM_LAPACK)
|
||||
if((NUM_BLAS GREATER 1) OR (NUM_LAPACK GREATER 1))
|
||||
message(FATAL_ERROR "Cannot compile downloaded LATTE library due to a technical limitation")
|
||||
if((NUM_BLAS GREATER 1) OR (NUM_LAPACK GREATER 1) AND NOT USE_INTERNAL_LINALG)
|
||||
message(FATAL_ERROR "Cannot compile downloaded LATTE library due to a technical limitation. "
|
||||
"Try to configure LAMMPS with '-D USE_INTERNAL_LINALG=on' added as a workaround.")
|
||||
endif()
|
||||
|
||||
include(ExternalProject)
|
||||
|
||||
@ -22,8 +22,8 @@ set(YAML_CPP_BUILD_TOOLS OFF)
|
||||
add_subdirectory(${lib-pace}/yaml-cpp build-yaml-cpp)
|
||||
set(YAML_CPP_INCLUDE_DIR ${lib-pace}/yaml-cpp/include)
|
||||
|
||||
file(GLOB PACE_EVALUATOR_INCLUDE_DIR ${lib-pace}/ML-PACE)
|
||||
file(GLOB PACE_EVALUATOR_SOURCES ${lib-pace}/ML-PACE/*.cpp)
|
||||
file(GLOB PACE_EVALUATOR_INCLUDE_DIR ${CONFIGURE_DEPENDS} ${lib-pace}/ML-PACE)
|
||||
file(GLOB PACE_EVALUATOR_SOURCES ${CONFIGURE_DEPENDS} ${lib-pace}/ML-PACE/*.cpp)
|
||||
list(FILTER PACE_EVALUATOR_SOURCES EXCLUDE REGEX pair_pace.cpp)
|
||||
|
||||
add_library(pace STATIC ${PACE_EVALUATOR_SOURCES})
|
||||
|
||||
@ -58,12 +58,12 @@ if(DOWNLOAD_QUIP)
|
||||
BUILD_COMMAND env QUIP_ARCH=lammps make libquip
|
||||
INSTALL_COMMAND ""
|
||||
BUILD_IN_SOURCE YES
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/build/lammps/libquip.a
|
||||
BUILD_BYPRODUCTS <SOURCE_DIR>/build/lammps/${CMAKE_STATIC_LIBRARY_PREFIX}quip${CMAKE_STATIC_LIBRARY_SUFFIX}
|
||||
)
|
||||
ExternalProject_get_property(quip_build SOURCE_DIR)
|
||||
add_library(LAMMPS::QUIP UNKNOWN IMPORTED)
|
||||
set_target_properties(LAMMPS::QUIP PROPERTIES
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/build/lammps/libquip.a"
|
||||
IMPORTED_LOCATION "${SOURCE_DIR}/build/lammps/${CMAKE_STATIC_LIBRARY_PREFIX}quip${CMAKE_STATIC_LIBRARY_SUFFIX}"
|
||||
INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")
|
||||
target_link_libraries(lammps PRIVATE LAMMPS::QUIP)
|
||||
add_dependencies(LAMMPS::QUIP quip_build)
|
||||
|
||||
@ -1,8 +1,28 @@
|
||||
if(CMAKE_VERSION VERSION_LESS 3.12)
|
||||
if(NOT PYTHON_VERSION_STRING)
|
||||
set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8 3.7 3.6)
|
||||
# search for interpreter first, so we have a consistent library
|
||||
find_package(PythonInterp) # Deprecated since version 3.12
|
||||
if(PYTHONINTERP_FOUND)
|
||||
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
|
||||
endif()
|
||||
endif()
|
||||
# search for the library matching the selected interpreter
|
||||
set(Python_ADDITIONAL_VERSIONS ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR})
|
||||
find_package(PythonLibs REQUIRED) # Deprecated since version 3.12
|
||||
if(NOT (PYTHON_VERSION_STRING STREQUAL PYTHONLIBS_VERSION_STRING))
|
||||
message(FATAL_ERROR "Python Library version ${PYTHONLIBS_VERSION_STRING} does not match Interpreter version ${PYTHON_VERSION_STRING}")
|
||||
endif()
|
||||
target_include_directories(lammps PRIVATE ${PYTHON_INCLUDE_DIRS})
|
||||
target_link_libraries(lammps PRIVATE ${PYTHON_LIBRARIES})
|
||||
else()
|
||||
if(NOT Python_INTERPRETER)
|
||||
# backward compatibility
|
||||
if(PYTHON_EXECUTABLE)
|
||||
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
|
||||
endif()
|
||||
find_package(Python COMPONENTS Interpreter)
|
||||
endif()
|
||||
find_package(Python REQUIRED COMPONENTS Interpreter Development)
|
||||
target_link_libraries(lammps PRIVATE Python::Python)
|
||||
endif()
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
function(FindStyleHeaders path style_class file_pattern headers)
|
||||
file(GLOB files "${path}/${file_pattern}*.h")
|
||||
file(GLOB files ${CONFIGURE_DEPENDS} "${path}/${file_pattern}*.h")
|
||||
get_property(hlist GLOBAL PROPERTY ${headers})
|
||||
|
||||
foreach(file_name ${files})
|
||||
@ -184,7 +184,7 @@ endfunction(DetectBuildSystemConflict)
|
||||
|
||||
|
||||
function(FindPackagesHeaders path style_class file_pattern headers)
|
||||
file(GLOB files "${path}/${file_pattern}*.h")
|
||||
file(GLOB files ${CONFIGURE_DEPENDS} "${path}/${file_pattern}*.h")
|
||||
get_property(plist GLOBAL PROPERTY ${headers})
|
||||
|
||||
foreach(file_name ${files})
|
||||
|
||||
@ -6,7 +6,7 @@ if(ENABLE_TESTING)
|
||||
find_program(VALGRIND_BINARY NAMES valgrind)
|
||||
# generate custom suppression file
|
||||
file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/lammps.supp "\n")
|
||||
file(GLOB VALGRIND_SUPPRESSION_FILES ${LAMMPS_TOOLS_DIR}/valgrind/[^.]*.supp)
|
||||
file(GLOB VALGRIND_SUPPRESSION_FILES ${CONFIGURE_DEPENDS} ${LAMMPS_TOOLS_DIR}/valgrind/[^.]*.supp)
|
||||
foreach(SUPP ${VALGRIND_SUPPRESSION_FILES})
|
||||
file(READ ${SUPP} SUPPRESSIONS)
|
||||
file(APPEND ${CMAKE_CURRENT_BINARY_DIR}/lammps.supp "${SUPPRESSIONS}")
|
||||
|
||||
@ -26,7 +26,7 @@ if(BUILD_TOOLS)
|
||||
|
||||
enable_language(C)
|
||||
get_filename_component(MSI2LMP_SOURCE_DIR ${LAMMPS_TOOLS_DIR}/msi2lmp/src ABSOLUTE)
|
||||
file(GLOB MSI2LMP_SOURCES ${MSI2LMP_SOURCE_DIR}/[^.]*.c)
|
||||
file(GLOB MSI2LMP_SOURCES ${CONFIGURE_DEPENDS} ${MSI2LMP_SOURCE_DIR}/[^.]*.c)
|
||||
add_executable(msi2lmp ${MSI2LMP_SOURCES})
|
||||
if(STANDARD_MATH_LIB)
|
||||
target_link_libraries(msi2lmp PRIVATE ${STANDARD_MATH_LIB})
|
||||
|
||||
@ -18,11 +18,11 @@ set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
|
||||
|
||||
unset(HAVE_OMP_H_INCLUDE CACHE)
|
||||
set(OpenMP_C "icx" CACHE STRING "" FORCE)
|
||||
set(OpenMP_C_FLAGS "-qopenmp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_C_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE)
|
||||
set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_CXX "icpx" CACHE STRING "" FORCE)
|
||||
set(OpenMP_CXX_FLAGS "-qopenmp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_CXX_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE)
|
||||
set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_Fortran_FLAGS "-qopenmp" CACHE STRING "" FORCE)
|
||||
set(OpenMP_Fortran_FLAGS "-qopenmp -qopenmp-simd" CACHE STRING "" FORCE)
|
||||
set(OpenMP_omp_LIBRARY "libiomp5.so" CACHE PATH "" FORCE)
|
||||
|
||||
|
||||
@ -36,7 +36,11 @@ if(Python_EXECUTABLE)
|
||||
COMMENT "Check completeness of force style tests")
|
||||
endif()
|
||||
|
||||
set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
|
||||
if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
|
||||
string(REPLACE "/" "\\\\" TEST_INPUT_FOLDER "${CMAKE_CURRENT_SOURCE_DIR}/tests")
|
||||
else()
|
||||
set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
|
||||
endif()
|
||||
add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
|
||||
if(YAML_FOUND)
|
||||
target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
|
||||
@ -75,6 +79,7 @@ else()
|
||||
set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH})
|
||||
endif()
|
||||
list(APPEND FORCE_TEST_ENVIRONMENT "PYTHONUNBUFFERED=1")
|
||||
list(APPEND FORCE_TEST_ENVIRONMENT "PYTHONDONTWRITEBYTECODE=1")
|
||||
list(APPEND FORCE_TEST_ENVIRONMENT "OMP_PROC_BIND=false")
|
||||
list(APPEND FORCE_TEST_ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
|
||||
get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG)
|
||||
@ -92,7 +97,7 @@ else()
|
||||
endif()
|
||||
|
||||
# tests for molecular systems and related pair styles
|
||||
file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/mol-pair-*.yaml)
|
||||
file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/mol-pair-*.yaml)
|
||||
# cannot test MSM with single precision data
|
||||
if(FFT_SINGLE)
|
||||
list(FILTER MOL_PAIR_TESTS EXCLUDE REGEX "msm")
|
||||
@ -110,7 +115,7 @@ foreach(TEST ${MOL_PAIR_TESTS})
|
||||
endforeach()
|
||||
|
||||
# tests for metal-like atomic systems and related pair styles
|
||||
file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/atomic-pair-*.yaml)
|
||||
file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/atomic-pair-*.yaml)
|
||||
foreach(TEST ${ATOMIC_PAIR_TESTS})
|
||||
string(REGEX REPLACE "^.*atomic-pair-(.*)\.yaml" "AtomicPairStyle:\\1" TNAME ${TEST})
|
||||
extract_tags(TEST_TAGS ${TEST})
|
||||
@ -124,7 +129,7 @@ foreach(TEST ${ATOMIC_PAIR_TESTS})
|
||||
endforeach()
|
||||
|
||||
# tests for Si-like manybody systems and related pair styles
|
||||
file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/manybody-pair-*.yaml)
|
||||
file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/manybody-pair-*.yaml)
|
||||
foreach(TEST ${MANYBODY_PAIR_TESTS})
|
||||
string(REGEX REPLACE "^.*manybody-pair-(.*)\.yaml" "ManybodyPairStyle:\\1" TNAME ${TEST})
|
||||
extract_tags(TEST_TAGS ${TEST})
|
||||
@ -141,7 +146,7 @@ endforeach()
|
||||
add_executable(test_bond_style test_bond_style.cpp)
|
||||
target_link_libraries(test_bond_style PRIVATE lammps style_tests)
|
||||
|
||||
file(GLOB BOND_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/bond-*.yaml)
|
||||
file(GLOB BOND_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/bond-*.yaml)
|
||||
foreach(TEST ${BOND_TESTS})
|
||||
string(REGEX REPLACE "^.*bond-(.*)\.yaml" "BondStyle:\\1" TNAME ${TEST})
|
||||
extract_tags(TEST_TAGS ${TEST})
|
||||
@ -158,7 +163,7 @@ endforeach()
|
||||
add_executable(test_angle_style test_angle_style.cpp)
|
||||
target_link_libraries(test_angle_style PRIVATE lammps style_tests)
|
||||
|
||||
file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/angle-*.yaml)
|
||||
file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/angle-*.yaml)
|
||||
foreach(TEST ${ANGLE_TESTS})
|
||||
string(REGEX REPLACE "^.*angle-(.*)\.yaml" "AngleStyle:\\1" TNAME ${TEST})
|
||||
extract_tags(TEST_TAGS ${TEST})
|
||||
@ -172,7 +177,7 @@ foreach(TEST ${ANGLE_TESTS})
|
||||
endforeach()
|
||||
|
||||
# kspace style tester, currently uses the pair style tool
|
||||
file(GLOB KSPACE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/kspace-*.yaml)
|
||||
file(GLOB KSPACE_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/kspace-*.yaml)
|
||||
# cannot test MSM with single precision data
|
||||
if(FFT_SINGLE)
|
||||
list(FILTER KSPACE_TESTS EXCLUDE REGEX "msm")
|
||||
@ -197,7 +202,7 @@ endif()
|
||||
target_link_libraries(test_fix_timestep PRIVATE lammps style_tests)
|
||||
|
||||
# tests for timestep related fixes (time integration, thermostat, force manipulation, constraints/restraints)
|
||||
file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/fix-timestep-*.yaml)
|
||||
file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/fix-timestep-*.yaml)
|
||||
foreach(TEST ${FIX_TIMESTEP_TESTS})
|
||||
string(REGEX REPLACE "^.*fix-timestep-(.*)\.yaml" "FixTimestep:\\1" TNAME ${TEST})
|
||||
extract_tags(TEST_TAGS ${TEST})
|
||||
@ -209,7 +214,7 @@ foreach(TEST ${FIX_TIMESTEP_TESTS})
|
||||
if(WIN32)
|
||||
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}\\\;${LAMMPS_PYTHON_DIR}")
|
||||
else()
|
||||
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}")
|
||||
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH};PYTHONDONTWRITEBYTECODE=1")
|
||||
endif()
|
||||
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
|
||||
endforeach()
|
||||
@ -218,7 +223,7 @@ endforeach()
|
||||
add_executable(test_dihedral_style test_dihedral_style.cpp)
|
||||
target_link_libraries(test_dihedral_style PRIVATE lammps style_tests)
|
||||
|
||||
file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/dihedral-*.yaml)
|
||||
file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/dihedral-*.yaml)
|
||||
foreach(TEST ${DIHEDRAL_TESTS})
|
||||
string(REGEX REPLACE "^.*dihedral-(.*)\.yaml" "DihedralStyle:\\1" TNAME ${TEST})
|
||||
extract_tags(TEST_TAGS ${TEST})
|
||||
@ -227,7 +232,7 @@ foreach(TEST ${DIHEDRAL_TESTS})
|
||||
continue()
|
||||
endif()
|
||||
add_test(NAME ${TNAME} COMMAND test_dihedral_style ${TEST})
|
||||
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
|
||||
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH};PYTHONDONTWRITEBYTECODE=1")
|
||||
set_tests_properties(${TNAME} PROPERTIES LABELS "${TEST_TAGS}")
|
||||
endforeach()
|
||||
|
||||
@ -235,7 +240,7 @@ endforeach()
|
||||
add_executable(test_improper_style test_improper_style.cpp)
|
||||
target_link_libraries(test_improper_style PRIVATE lammps style_tests)
|
||||
|
||||
file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/improper-*.yaml)
|
||||
file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${CONFIGURE_DEPENDS} ${TEST_INPUT_FOLDER}/improper-*.yaml)
|
||||
foreach(TEST ${IMPROPER_TESTS})
|
||||
string(REGEX REPLACE "^.*improper-(.*)\.yaml" "ImproperStyle:\\1" TNAME ${TEST})
|
||||
extract_tags(TEST_TAGS ${TEST})
|
||||
|
||||
Reference in New Issue
Block a user