Merge pull request #1419 from akohlmey/report-uninstalled-pkg-style (daac3f71) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+20 −24

Original line number	Diff line number	Diff line
		@@ -87,7 +87,8 @@ 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 ${LAMMPS_SOURCE_DIR}/lmpgitversion.h)
		file(GLOB SRC_AUTOGEN_PACKAGES ${LAMMPS_SOURCE_DIR}/packages_*.h)
		list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${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})
		@@ -172,21 +173,17 @@ set(LAMMPS_LINK_LIBS)
		set(LAMMPS_DEPS)
		set(LAMMPS_API_DEFINES)

		set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR
		KSPACE MANYBODY MC MESSAGE MISC MOLECULE PERI REPLICA RIGID SHOCK
		SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD
		USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION
		USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD
		USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF
		USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS
		USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK
		USER-QUIP USER-QMMM USER-YAFF USER-ADIOS)
		set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
		GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ
		REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
		USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS
		USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB
		USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
		USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC
		USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF
		USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS)
		set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
		set(OTHER_PACKAGES CORESHELL QEQ)
		foreach(PKG ${DEFAULT_PACKAGES})
		option(PKG_${PKG} "Build ${PKG} Package" OFF)
		endforeach()
		foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
		foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
		option(PKG_${PKG} "Build ${PKG} Package" OFF)
		endforeach()

		@@ -203,7 +200,6 @@ endif()

		include_directories(${LAMMPS_SOURCE_DIR})


		if(PKG_USER-ADIOS)
		# The search for ADIOS2 must come before MPI because
		# it includes its own MPI search with the latest FindMPI.cmake
		@@ -213,7 +209,6 @@ if(PKG_USER-ADIOS)
		list(APPEND LAMMPS_LINK_LIBS adios2::adios2)
		endif()


		# do MPI detection after language activation, if MPI for these language is required
		find_package(MPI QUIET)
		option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
		@@ -233,7 +228,6 @@ else()
		list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
		endif()


		set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
		set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
		set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
		@@ -446,7 +440,6 @@ else()
		set(CUDA_REQUEST_PIC)
		endif()


		if(PKG_VORONOI)
		find_package(VORO)
		if(VORO_FOUND)
		@@ -895,6 +888,8 @@ foreach(PKG ${DEFAULT_PACKAGES})
		list(APPEND LIB_SOURCES ${${PKG}_SOURCES})
		include_directories(${${PKG}_SOURCES_DIR})
		endif()

		RegisterPackages(${${PKG}_SOURCES_DIR})
		endforeach()

		# packages that need defines set
		@@ -913,6 +908,8 @@ foreach(PKG ${ACCEL_PACKAGES})

		# check for package files in src directory due to old make system
		DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})

		RegisterPackages(${${PKG}_SOURCES_DIR})
		endforeach()

		##############################################
		@@ -961,7 +958,6 @@ if(PKG_USER-H5MD)
		include_directories(${HDF5_INCLUDE_DIRS})
		endif()


		######################################################################
		# packages which selectively include variants based on enabled styles
		# e.g. accelerator packages
		@@ -1438,10 +1434,12 @@ endif()
		######################################################
		# Generate style headers based on global list of
		# styles registered during package selection
		# Generate packages headers from all packages
		######################################################
		set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles)

		GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR})
		GeneratePackagesHeaders(${LAMMPS_STYLE_HEADERS_DIR})

		include_directories(${LAMMPS_STYLE_HEADERS_DIR})

		@@ -1450,7 +1448,7 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR})
		######################################
		set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n")
		set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n")
		set(temp_PKG_LIST ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
		set(temp_PKG_LIST ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
		list(SORT temp_PKG_LIST)
		foreach(PKG ${temp_PKG_LIST})
		if(PKG_${PKG})
		@@ -1529,8 +1527,6 @@ if(BUILD_EXE)

		endif()



		###############################################################################
		# Build documentation
		###############################################################################
		@@ -1683,7 +1679,7 @@ endif()
		###############################################################################
		# Print package summary
		###############################################################################
		foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
		foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
		if(PKG_${PKG})
		message(STATUS "Building package: ${PKG}")
		endif()

cmake/Modules/StyleHeaderUtils.cmake

+85 −0

Original line number	Diff line number	Diff line
		@@ -181,3 +181,88 @@ function(DetectBuildSystemConflict lammps_src_dir)
		endforeach()
		endif()
		endfunction(DetectBuildSystemConflict)


		function(FindPackagesHeaders path style_class file_pattern headers)
		file(GLOB files "${path}/${file_pattern}*.h")
		get_property(plist GLOBAL PROPERTY ${headers})

		foreach(file_name ${files})
		file(STRINGS ${file_name} is_style LIMIT_COUNT 1 REGEX ${style_class})
		if(is_style)
		list(APPEND plist ${file_name})
		endif()
		endforeach()
		set_property(GLOBAL PROPERTY ${headers} "${plist}")
		endfunction(FindPackagesHeaders)

		function(RegisterPackages search_path)
		FindPackagesHeaders(${search_path} ANGLE_CLASS angle_ PKGANGLE ) # angle ) # force
		FindPackagesHeaders(${search_path} ATOM_CLASS atom_vec_ PKGATOM_VEC ) # atom ) # atom atom_vec_hybrid
		FindPackagesHeaders(${search_path} BODY_CLASS body_ PKGBODY ) # body ) # atom_vec_body
		FindPackagesHeaders(${search_path} BOND_CLASS bond_ PKGBOND ) # bond ) # force
		FindPackagesHeaders(${search_path} COMMAND_CLASS "[^.]" PKGCOMMAND ) # command ) # input
		FindPackagesHeaders(${search_path} COMPUTE_CLASS compute_ PKGCOMPUTE ) # compute ) # modify
		FindPackagesHeaders(${search_path} DIHEDRAL_CLASS dihedral_ PKGDIHEDRAL ) # dihedral ) # force
		FindPackagesHeaders(${search_path} DUMP_CLASS dump_ PKGDUMP ) # dump ) # output write_dump
		FindPackagesHeaders(${search_path} FIX_CLASS fix_ PKGFIX ) # fix ) # modify
		FindPackagesHeaders(${search_path} IMPROPER_CLASS improper_ PKGIMPROPER ) # improper ) # force
		FindPackagesHeaders(${search_path} INTEGRATE_CLASS "[^.]" PKGINTEGRATE ) # integrate ) # update
		FindPackagesHeaders(${search_path} KSPACE_CLASS "[^.]" PKGKSPACE ) # kspace ) # force
		FindPackagesHeaders(${search_path} MINIMIZE_CLASS min_ PKGMINIMIZE ) # minimize ) # update
		FindPackagesHeaders(${search_path} NBIN_CLASS nbin_ PKGNBIN ) # nbin ) # neighbor
		FindPackagesHeaders(${search_path} NPAIR_CLASS npair_ PKGNPAIR ) # npair ) # neighbor
		FindPackagesHeaders(${search_path} NSTENCIL_CLASS nstencil_ PKGNSTENCIL ) # nstencil ) # neighbor
		FindPackagesHeaders(${search_path} NTOPO_CLASS ntopo_ PKGNTOPO ) # ntopo ) # neighbor
		FindPackagesHeaders(${search_path} PAIR_CLASS pair_ PKGPAIR ) # pair ) # force
		FindPackagesHeaders(${search_path} READER_CLASS reader_ PKGREADER ) # reader ) # read_dump
		FindPackagesHeaders(${search_path} REGION_CLASS region_ PKGREGION ) # region ) # domain
		endfunction(RegisterPackages)

		function(CreatePackagesHeader path filename)
		set(temp "")
		if(ARGC GREATER 2)
		list(REMOVE_AT ARGV 0 1)
		foreach(FNAME ${ARGV})
		set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${FNAME}")
		get_filename_component(DNAME ${FNAME} DIRECTORY)
		get_filename_component(DNAME ${DNAME} NAME)
		get_filename_component(FNAME ${FNAME} NAME)
		set(temp "${temp}#undef PACKAGE\n#define PACKAGE \"${DNAME}\"\n")
		set(temp "${temp}#include \"${DNAME}/${FNAME}\"\n")
		endforeach()
		endif()
		message(STATUS "Generating ${filename}...")
		file(WRITE "${path}/${filename}.tmp" "${temp}" )
		execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}")
		set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${path}/${filename}")
		endfunction(CreatePackagesHeader)

		function(GeneratePackagesHeader path property style)
		get_property(files GLOBAL PROPERTY ${property})
		CreatePackagesHeader("${path}" "packages_${style}.h" ${files})
		endfunction(GeneratePackagesHeader)

		function(GeneratePackagesHeaders output_path)
		GeneratePackagesHeader(${output_path} PKGANGLE angle ) # force
		GeneratePackagesHeader(${output_path} PKGATOM_VEC atom ) # atom atom_vec_hybrid
		GeneratePackagesHeader(${output_path} PKGBODY body ) # atom_vec_body
		GeneratePackagesHeader(${output_path} PKGBOND bond ) # force
		GeneratePackagesHeader(${output_path} PKGCOMMAND command ) # input
		GeneratePackagesHeader(${output_path} PKGCOMPUTE compute ) # modify
		GeneratePackagesHeader(${output_path} PKGDIHEDRAL dihedral ) # force
		GeneratePackagesHeader(${output_path} PKGDUMP dump ) # output write_dump
		GeneratePackagesHeader(${output_path} PKGFIX fix ) # modify
		GeneratePackagesHeader(${output_path} PKGIMPROPER improper ) # force
		GeneratePackagesHeader(${output_path} PKGINTEGRATE integrate ) # update
		GeneratePackagesHeader(${output_path} PKGKSPACE kspace ) # force
		GeneratePackagesHeader(${output_path} PKGMINIMIZE minimize ) # update
		GeneratePackagesHeader(${output_path} PKGNBIN nbin ) # neighbor
		GeneratePackagesHeader(${output_path} PKGNPAIR npair ) # neighbor
		GeneratePackagesHeader(${output_path} PKGNSTENCIL nstencil ) # neighbor
		GeneratePackagesHeader(${output_path} PKGNTOPO ntopo ) # neighbor
		GeneratePackagesHeader(${output_path} PKGPAIR pair ) # force
		GeneratePackagesHeader(${output_path} PKGREADER reader ) # read_dump
		GeneratePackagesHeader(${output_path} PKGREGION region ) # domain
		endfunction(GeneratePackagesHeaders)

doc/src/Errors_messages.txt

+19 −14

Original line number	Diff line number	Diff line
		@@ -7448,6 +7448,11 @@ The Atoms section of a data file must come before a Triangles section. :dd
		The Atoms section of a data file must come before a Velocities
		section. :dd

		{Must re-specify non-restarted pair style (xxx) after read_restart} :dt

		For pair styles, that do not store their settings in a restart file,
		it must be defined with a new 'pair_style' command after read_restart. :dd

		{Must set both respa inner and outer} :dt

		Cannot use just the inner or outer option with respa without using the
		@@ -10049,19 +10054,19 @@ create_box command. :dd
		A universe or uloop style variable must specify a number of values >= to the
		number of processor partitions. :dd

		{Unknown angle style} :dt
		{Unrecognized angle style} :dt

		The choice of angle style is unknown. :dd

		{Unknown atom style} :dt
		{Unrecognized atom style} :dt

		The choice of atom style is unknown. :dd

		{Unknown body style} :dt
		{Unrecognized body style} :dt

		The choice of body style is unknown. :dd

		{Unknown bond style} :dt
		{Unrecognized bond style} :dt

		The choice of bond style is unknown. :dd

		@@ -10077,23 +10082,23 @@ Self-explanatory. :dd

		Self-explanatory. :dd

		{Unknown command: %s} :dt
		{Unrecognized command: %s} :dt

		The command is not known to LAMMPS. Check the input script. :dd

		{Unknown compute style} :dt
		{Unrecognized compute style} :dt

		The choice of compute style is unknown. :dd

		{Unknown dihedral style} :dt
		{Unrecognized dihedral style} :dt

		The choice of dihedral style is unknown. :dd

		{Unknown dump reader style} :dt
		{Unrecognized dump reader style} :dt

		The choice of dump reader style via the format keyword is unknown. :dd

		{Unknown dump style} :dt
		{Unrecognized dump style} :dt

		The choice of dump style is unknown. :dd

		@@ -10101,7 +10106,7 @@ The choice of dump style is unknown. :dd

		Self-explanatory. :dd

		{Unknown fix style} :dt
		{Unrecognized fix style} :dt

		The choice of fix style is unknown. :dd

		@@ -10109,7 +10114,7 @@ The choice of fix style is unknown. :dd

		A section of the data file cannot be read by LAMMPS. :dd

		{Unknown improper style} :dt
		{Unrecognized improper style} :dt

		The choice of improper style is unknown. :dd

		@@ -10117,7 +10122,7 @@ The choice of improper style is unknown. :dd

		One or more specified keywords are not recognized. :dd

		{Unknown kspace style} :dt
		{Unrecognized kspace style} :dt

		The choice of kspace style is unknown. :dd

		@@ -10133,7 +10138,7 @@ Self-explanatory. :dd

		Self-explanatory. :dd

		{Unknown pair style} :dt
		{Unrecognized pair style} :dt

		The choice of pair style is unknown. :dd

		@@ -10141,7 +10146,7 @@ The choice of pair style is unknown. :dd

		The choice of sub-style is unknown. :dd

		{Unknown region style} :dt
		{Unrecognized region style} :dt

		The choice of region style is unknown. :dd

src/.gitignore

+1 −0

Original line number	Diff line number	Diff line
		@@ -5,6 +5,7 @@
		/lmp_*

		/style_*.h
		/packages_*.h
		/lmpinstalledpkgs.h
		/lmpgitversion.h

src/Make.sh

+52 −22

Original line number	Diff line number	Diff line
		@@ -55,6 +55,34 @@ style () {
		fi
		}

		packages () {
		list=`grep -sl $1 /$2.h`
		if (test -e packages_$3.tmp) then
		rm -f packages_$3.tmp
		fi
		for file in $list; do
		dir="\"`dirname $file`\""
		echo "#undef PACKAGE" >> packages_$3.tmp
		echo "#define PACKAGE $dir" >> packages_$3.tmp
		qfile="\"$file\""
		echo "#include $qfile" >> packages_$3.tmp
		done
		if (test ! -e packages_$3.tmp) then
		if (test ! -e packages_$3.h) then
		touch packages_$3.h
		elif (test "`cat packages_$3.h`" != "") then
		rm -f packages_$3.h
		touch packages_$3.h
		fi
		elif (test ! -e packages_$3.h) then
		mv packages_$3.tmp packages_$3.h
		elif (test "`diff --brief packages_$3.h packages_$3.tmp`" != "") then
		mv packages_$3.tmp packages_$3.h
		else
		rm -f packages_$3.tmp
		fi
		}

		# create individual style files
		# called by "make machine"
		# col 1 = string to search for
		@@ -63,28 +91,30 @@ style () {
		# col 4 = file that includes the style file
		# col 5 = optional 2nd file that includes the style file

		if (test $1 = "style") then

		style ANGLE_CLASS angle_ angle force
		style ATOM_CLASS atom_vec_ atom atom atom_vec_hybrid
		style BODY_CLASS body_ body atom_vec_body
		style BOND_CLASS bond_ bond force
		style COMMAND_CLASS "" command input
		style COMPUTE_CLASS compute_ compute modify
		style DIHEDRAL_CLASS dihedral_ dihedral force
		style DUMP_CLASS dump_ dump output write_dump
		style FIX_CLASS fix_ fix modify
		style IMPROPER_CLASS improper_ improper force
		style INTEGRATE_CLASS "" integrate update
		style KSPACE_CLASS "" kspace force
		style MINIMIZE_CLASS min_ minimize update
		style NBIN_CLASS nbin_ nbin neighbor
		style NPAIR_CLASS npair_ npair neighbor
		style NSTENCIL_CLASS nstencil_ nstencil neighbor
		style NTOPO_CLASS ntopo_ ntopo neighbor
		style PAIR_CLASS pair_ pair force
		style READER_CLASS reader_ reader read_dump
		style REGION_CLASS region_ region domain
		cmd=$1

		if (test $cmd = "style") \|\| (test $cmd = "packages") then

		$cmd ANGLE_CLASS angle_ angle force
		$cmd ATOM_CLASS atom_vec_ atom atom atom_vec_hybrid
		$cmd BODY_CLASS body_ body atom_vec_body
		$cmd BOND_CLASS bond_ bond force
		$cmd COMMAND_CLASS "" command input
		$cmd COMPUTE_CLASS compute_ compute modify
		$cmd DIHEDRAL_CLASS dihedral_ dihedral force
		$cmd DUMP_CLASS dump_ dump output write_dump
		$cmd FIX_CLASS fix_ fix modify
		$cmd IMPROPER_CLASS improper_ improper force
		$cmd INTEGRATE_CLASS "" integrate update
		$cmd KSPACE_CLASS "" kspace force
		$cmd MINIMIZE_CLASS min_ minimize update
		$cmd NBIN_CLASS nbin_ nbin neighbor
		$cmd NPAIR_CLASS npair_ npair neighbor
		$cmd NSTENCIL_CLASS nstencil_ nstencil neighbor
		$cmd NTOPO_CLASS ntopo_ ntopo neighbor
		$cmd PAIR_CLASS pair_ pair force
		$cmd READER_CLASS reader_ reader read_dump
		$cmd REGION_CLASS region_ region domain

		# edit Makefile.lib, for creating non-shared lib
		# called by "make makelib"

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