Merge pull request #1724 from lammps/lepton-cxx11-handling (437c0e59) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+6 −10

Original line number	Diff line number	Diff line
		@@ -322,13 +322,14 @@ endif()
		include(Packages/KSPACE)
		include(Packages/PYTHON)
		include(Packages/VORONOI)
		include(Packages/USER-SCAFACOS)
		include(Packages/USER-PLUMED)
		include(Packages/USER-COLVARS)
		include(Packages/USER-MOLFILE)
		include(Packages/USER-NETCDF)
		include(Packages/USER-SMD)
		include(Packages/USER-QUIP)
		include(Packages/USER-PLUMED)
		include(Packages/USER-QMMM)
		include(Packages/USER-QUIP)
		include(Packages/USER-SCAFACOS)
		include(Packages/USER-SMD)
		include(Packages/USER-VTK)
		include(Packages/KIM)
		include(Packages/LATTE)
		@@ -418,8 +419,7 @@ endforeach()
		##############################################
		# add lib sources of (simple) enabled packages
		############################################
		foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
		USER-QMMM)
		foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD USER-QMMM)
		if(PKG_${SIMPLE_LIB})
		string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
		string(TOLOWER "${PKG_LIB}" PKG_LIB)
		@@ -433,10 +433,6 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
		target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
		elseif(PKG_LIB STREQUAL h5md)
		target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include ${HDF5_INCLUDE_DIRS})
		elseif(PKG_LIB STREQUAL colvars)
		target_compile_options(colvars PRIVATE -DLEPTON)
		target_include_directories(colvars PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton/include)
		target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
		else()
		target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB})
		endif()

cmake/Modules/Packages/USER-COLVARS.cmake

0 → 100644

+42 −0

Original line number	Diff line number	Diff line
		if(PKG_USER-COLVARS)

		set(COLVARS_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars)

		file(GLOB COLVARS_SOURCES ${COLVARS_SOURCE_DIR}/[^.]*.cpp)

		# Build Lepton by default
		set(COLVARS_LEPTON_DEFAULT ON)
		# but not if C++11 is disabled per user request
		if(DEFINED DISABLE_CXX11_REQUIREMENT)
		if(DISABLE_CXX11_REQUIREMENT)
		set(COLVARS_LEPTON_DEFAULT OFF)
		endif()
		endif()

		option(COLVARS_LEPTON "Build and link the Lepton library" ${COLVARS_LEPTON_DEFAULT})

		# Verify that the user's choice is consistent
		if(DEFINED DISABLE_CXX11_REQUIREMENT)
		if((DISABLE_CXX11_REQUIREMENT) AND (COLVARS_LEPTON))
		message(FATAL_ERROR "Building the Lepton library requires C++11 or later.")
		endif()
		endif()

		if(COLVARS_LEPTON)
		set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton)
		file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp)
		add_library(lepton STATIC ${LEPTON_SOURCES})
		target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include)
		endif()

		add_library(colvars STATIC ${COLVARS_SOURCES})
		target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
		list(APPEND LAMMPS_LINK_LIBS colvars)

		if(COLVARS_LEPTON)
		list(APPEND LAMMPS_LINK_LIBS lepton)
		target_compile_options(colvars PRIVATE -DLEPTON)
		target_include_directories(colvars PUBLIC ${LEPTON_DIR}/include)
		endif()

		endif()

lib/colvars/Makefile.common

+12 −8

Original line number	Diff line number	Diff line
		@@ -52,25 +52,29 @@ LEPTON_SRCS = \
		lepton/src/ParsedExpression.cpp lepton/src/ExpressionProgram.cpp \
		lepton/src/Operation.cpp lepton/src/Parser.cpp

		LEPTON_OBJS = \
		lepton/src/CompiledExpression.o lepton/src/ExpressionTreeNode.o \
		lepton/src/ParsedExpression.o lepton/src/ExpressionProgram.o \
		lepton/src/Operation.o lepton/src/Parser.o

		COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) $(LEPTON_OBJS)
		# Allow to selectively turn off Lepton
		ifeq ($(ENABLE_LEPTON),no)
		LEPTON_INCFLAGS =
		COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o)
		else
		LEPTON_INCFLAGS = -Ilepton/include -DLEPTON
		COLVARS_OBJS = $(COLVARS_SRCS:.cpp=.o) $(LEPTON_SRCS:.cpp=.o)
		endif


		%.o: %.cpp
		$(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) -Ilepton/include -DLEPTON -c -o $@ $<
		$(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) $(LEPTON_INCFLAGS) -c -o $@ $<

		$(COLVARS_LIB): Makefile.deps $(COLVARS_OBJS)
		$(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS) $(LEPTON_OBJS)
		$(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS)


		Makefile.deps: $(COLVARS_SRCS)
		@echo > $@
		@for src in $^ ; do \
		obj=`basename $$src .cpp`.o ; \
		$(CXX) -MM $(COLVARS_INCFLAGS) -Ilepton/include -DLEPTON \
		$(CXX) -MM $(COLVARS_INCFLAGS) $(LEPTON_INCFLAGS) \
		-MT '$$(COLVARS_OBJ_DIR)'$$obj $$src >> $@ ; \
		done

lib/colvars/Makefile.g++

+1 −1

Original line number	Diff line number	Diff line
		@@ -6,7 +6,7 @@ COLVARS_LIB = libcolvars.a
		COLVARS_OBJ_DIR =

		CXX = g++
		CXXFLAGS = -O2 -g -Wall -fPIC -funroll-loops
		CXXFLAGS = -std=c++0x -O2 -g -Wall -fPIC -funroll-loops
		AR = ar
		ARFLAGS = -rscv
		SHELL = /bin/sh

lib/colvars/README

+3 −0

Original line number	Diff line number	Diff line
		@@ -50,6 +50,9 @@ settings in Makefile.common should work.
		Note: some Colvars functions use the Lepton mathematical expression parser,
		which is here included (no additional steps required). For more details, see:
		https://simtk.org/projects/lepton
		Starting from 2019-06-02, Lepton requires C++11. Please see:
		https://colvars.github.io/README-c++11.html
		https://lammps.sandia.gov/doc/Build_settings.html#cxx11


		## Documentation

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