Merge branch 'master' into pair-potential-file-unit-convert (aa94d3f7) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+5 −4

Original line number	Diff line number	Diff line
		@@ -112,8 +112,8 @@ install(TARGETS lmp EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR})
		option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)

		set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE
		GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ
		REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
		GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MLIAP MOLECULE PERI POEMS
		QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
		USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK USER-COLVARS
		USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB
		USER-MANIFOLD USER-MEAMC USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
		@@ -200,6 +200,7 @@ endif()

		# "hard" dependencies between packages resulting
		# in an error instead of skipping over files
		pkg_depends(MLIAP SNAP)
		pkg_depends(MPIIO MPI)
		pkg_depends(USER-ATC MANYBODY)
		pkg_depends(USER-LB MPI)
		@@ -256,9 +257,9 @@ if(${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
		endif()
		endif()

		set(ENABLE_SANITIZER "none" CACHE STRING "Select a code sanitizer option (none (default), address, thread, undefined)")
		set(ENABLE_SANITIZER "none" CACHE STRING "Select a code sanitizer option (none (default), address, leak, thread, undefined)")
		mark_as_advanced(ENABLE_SANITIZER)
		set(ENABLE_SANITIZER_VALUES none address thread undefined)
		set(ENABLE_SANITIZER_VALUES none address leak thread undefined)
		set_property(CACHE ENABLE_SANITIZER PROPERTY STRINGS ${ENABLE_SANITIZER_VALUES})
		validate_option(ENABLE_SANITIZER ENABLE_SANITIZER_VALUES)
		string(TOLOWER ${ENABLE_SANITIZER} ENABLE_SANITIZER)

cmake/Modules/Testing.cmake

+15 −0

Original line number	Diff line number	Diff line
		@@ -3,6 +3,21 @@
		###############################################################################
		option(ENABLE_TESTING "Enable testing" OFF)
		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)
		foreach(SUPP ${VALGRIND_SUPPRESSION_FILES})
		file(READ ${SUPP} SUPPRESSIONS)
		file(APPEND ${CMAKE_CURRENT_BINARY_DIR}/lammps.supp "${SUPPRESSIONS}")
		endforeach()
		set(VALGRIND_DEFAULT_OPTIONS "--leak-check=full --show-leak-kinds=all --track-origins=yes --suppressions=${CMAKE_BINARY_DIR}/lammps.supp")

		set(MEMORYCHECK_COMMAND "${VALGRIND_BINARY}" CACHE FILEPATH "Memory Check Command")
		set(MEMORYCHECK_COMMAND_OPTIONS "${VALGRIND_DEFAULT_OPTIONS}" CACHE STRING "Memory Check Command Options")

		include(CTest)

		enable_testing()
		get_filename_component(LAMMPS_UNITTEST_DIR ${LAMMPS_SOURCE_DIR}/../unittest ABSOLUTE)
		get_filename_component(LAMMPS_UNITTEST_BIN ${CMAKE_BINARY_DIR}/unittest ABSOLUTE)

cmake/presets/mingw-cross.cmake

+2 −2

Original line number	Diff line number	Diff line
		set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
		GRANULAR KSPACE LATTE MANYBODY MC MISC MOLECULE OPT PERI
		POEMS QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI
		GRANULAR KSPACE LATTE MANYBODY MC MISC MLIAP MOLECULE OPT
		PERI POEMS QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI
		USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK
		USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
		USER-FEP USER-INTEL USER-MANIFOLD USER-MEAMC USER-MESODPD

cmake/presets/most.cmake

+2 −2

Original line number	Diff line number	Diff line
		@@ -2,8 +2,8 @@
		# external libraries. Compared to all_on.cmake some more unusual packages
		# are removed. The resulting binary should be able to run most inputs.

		set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL
		DIPOLE GRANULAR KSPACE MANYBODY MC MISC MOLECULE OPT PERI
		set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
		GRANULAR KSPACE MANYBODY MC MISC MLIAP MOLECULE OPT PERI
		POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI
		USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION
		USER-DPD USER-DRUDE USER-EFF USER-FEP USER-MEAMC USER-MESODPD

doc/src/Build_development.rst

+4 −1

Original line number	Diff line number	Diff line
		@@ -52,6 +52,7 @@ compilation and linking stages. This is done through setting the

		-D ENABLE_SANITIZER=none # no sanitizer active (default)
		-D ENABLE_SANITIZER=address # enable address sanitizer / memory leak checker
		-D ENABLE_SANITIZER=leak # enable memory leak checker (only)
		-D ENABLE_SANITIZER=undefined # enable undefined behavior sanitizer
		-D ENABLE_SANITIZER=thread # enable thread sanitizer

		@@ -121,6 +122,8 @@ The ``ctest`` command has many options, the most important ones are:
		- exclude subset of tests matching the regular expression <regex>
		* - -N
		- dry-run: display list of tests without running them
		* - -T memcheck
		- run tests with valgrind memory checker (if available)

		In its full implementation, the unit test framework will consist of multiple
		kinds of tests implemented in different programming languages (C++, C, Python,
		@@ -216,7 +219,7 @@ The force style test programs have a common set of options:
		- verbose output: also print the executed LAMMPS commands

		The ``ctest`` tool has no mechanism to directly pass flags to the individual
		test programs, but a workaround has been implmented where these flags can be
		test programs, but a workaround has been implemented where these flags can be
		set in an environment variable ``TEST_ARGS``. Example:

		.. code-block:: bash

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