Merge branch 'master' into mindlin_rescale (900830a4) · Commits · 郑智淋 / lammps

.gitattributes

0 → 100644

+3 −0

Original line number	Diff line number	Diff line
		.gitattributes export-ignore
		.gitignore export-ignore
		.github export-ignore

.github/CODEOWNERS

+2 −0

Original line number	Diff line number	Diff line
		@@ -119,6 +119,8 @@ src/utils.* @akohlmey @rbberger
		tools/msi2lmp/* @akohlmey
		tools/emacs/* @HaoZeke
		tools/singularity/* @akohlmey @rbberger
		tools/code_standard/* @rbberger
		tools/valgrind/* @akohlmey

		# tests
		unittest/* @akohlmey @rbberger

.github/codecov.yml

0 → 100644

+29 −0

Original line number	Diff line number	Diff line
		comment: false
		coverage:
		notify:
		slack:
		default:
		url: "secret:HWZbvgtc6OD7F3v3PfrK3/rzCJvScbh69Fi1CkLwuHK0+wIBIHVR+Q5i7q6F9Ln4OChbiRGtYAEUUsT8/jmBu4qDpIi8mx746codc0z/Z3aafLd24pBrCEPLvdCfIZxqPnw3TuUgGhwmMDZf0+thg8YNUr/MbOZ7Li2L6+ZbYuA="
		threshold: 10%
		only_pulls: false
		branches:
		- "master"
		flags:
		- "unit"
		paths:
		- "src"
		status:
		project:
		default:
		branches:
		- "master"
		paths:
		- "src"
		informational: true
		patch:
		default:
		branches:
		- "master"
		paths:
		- "src"
		informational: true

cmake/CMakeLists.txt

+9 −11

Original line number	Diff line number	Diff line
		@@ -69,18 +69,10 @@ if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")
		endif()
		endif()

		if(${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
		set(CMAKE_TUNE_DEFAULT "-march=native")
		endif()

		if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang")
		set(CMAKE_TUNE_DEFAULT "-march=native")
		endif()

		# we require C++11 without extensions
		set(CMAKE_CXX_STANDARD 11)
		set(CMAKE_CXX_STANDARD_REQUIRED ON)
		set(CMAKE_CXX_EXTENSIONS OFF)
		set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions")

		########################################################################
		# User input options #
		@@ -193,7 +185,7 @@ if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0")
		target_compile_definitions(lammps PRIVATE -DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
		endif()

		option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)
		option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" ${ENABLE_TESTING})
		if(LAMMPS_EXCEPTIONS)
		target_compile_definitions(lammps PUBLIC -DLAMMPS_EXCEPTIONS)
		endif()
		@@ -366,7 +358,7 @@ foreach(PKG_WITH_INCL KSPACE PYTHON VORONOI USER-COLVARS USER-MOLFILE USER-NETCD
		endif()
		endforeach()

		set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler specific optimization or instrumentation")
		set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler and machine specific optimization flags (compilation only)")
		separate_arguments(CMAKE_TUNE_FLAGS)
		foreach(_FLAG ${CMAKE_TUNE_FLAGS})
		target_compile_options(lammps PRIVATE ${_FLAG})
		@@ -755,6 +747,12 @@ if (${_index} GREATER -1)
		endif()
		message(STATUS "<<< Linker flags: >>>")
		message(STATUS "Executable name: ${LAMMPS_BINARY}")
		if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.13)
		get_target_property(OPTIONS lammps LINK_OPTIONS)
		if(OPTIONS)
		message(STATUS "Linker options: ${OPTIONS}")
		endif()
		endif()
		if(CMAKE_EXE_LINKER_FLAGS)
		message(STATUS "Executable linker flags: ${CMAKE_EXE_LINKER_FLAGS}")
		endif()

cmake/Modules/Documentation.cmake

+1 −1

Original line number	Diff line number	Diff line
		@@ -29,8 +29,8 @@ if(BUILD_DOC)
		OUTPUT requirements.txt
		DEPENDS docenv
		COMMAND ${CMAKE_COMMAND} -E copy ${LAMMPS_DOC_DIR}/utils/requirements.txt requirements.txt
		COMMAND ${DOCENV_BINARY_DIR}/pip install -r requirements.txt --upgrade
		COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
		COMMAND ${DOCENV_BINARY_DIR}/pip install --use-feature=2020-resolver -r requirements.txt --upgrade
		)

		# download mathjax distribution and unpack to folder "mathjax"

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