add unittest support for the fortran interface to LAMMPS (e44707d5) · Commits · 郑智淋 / lammps

unittest/CMakeLists.txt

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		@@ -5,6 +5,7 @@ add_subdirectory(formats)
		add_subdirectory(commands)
		add_subdirectory(c-library)
		add_subdirectory(cplusplus)
		add_subdirectory(fortran)
		add_subdirectory(python)
		add_subdirectory(force-styles)

unittest/fortran/CMakeLists.txt

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		include(CheckGeneratorSupport)
		if(NOT CMAKE_GENERATOR_SUPPORT_FORTRAN)
		message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no Fortran support in build tool")
		return()
		endif()

		include(CheckLanguage)
		check_language(Fortran)
		if(CMAKE_Fortran_COMPILER)
		enable_language(Fortran)
		get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE)
		if(BUILD_MPI)
		find_package(MPI REQUIRED)
		else()
		add_library(fmpi_stubs STATIC mpi_stubs.f90)
		add_library(MPI::MPI_Fortran ALIAS fmpi_stubs)
		endif()

		add_library(flammps STATIC ${LAMMPS_FORTRAN_MODULE})

		add_executable(fortran-create wrap-create.cpp fortran-create.f90)
		target_link_libraries(fortran-create PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTest GTest::GTestMain)
		add_test(FortranOpen fortran-create)

		add_executable(fortran-commands wrap-commands.cpp fortran-commands.f90)
		target_link_libraries(fortran-commands PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTest GTest::GTestMain)
		add_test(FortranCommands fortran-commands)
		else()
		message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no Fortran compiler")
		endif()

unittest/fortran/fortran-commands.f90

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		MODULE keepcmds
		USE liblammps
		TYPE(LAMMPS) :: lmp
		CHARACTER(len=), DIMENSION(), PARAMETER :: demo_input = &
		[ CHARACTER(len=40) :: &
		'region box block 0 $x 0 2 0 2', &
		'create_box 1 box', &
		'create_atoms 1 single 1.0 1.0 ${zpos}' ]
		CHARACTER(len=), DIMENSION(), PARAMETER :: cont_input = &
		[ CHARACTER(len=40) :: &
		'create_atoms 1 single &', &
		' 0.2 0.1 0.1' ]
		END MODULE keepcmds

		FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args")
		USE ISO_C_BINDING, ONLY: c_ptr
		USE liblammps
		USE keepcmds, ONLY: lmp
		IMPLICIT NONE
		TYPE(c_ptr) :: f_lammps_with_args

		CHARACTER(len=), DIMENSION(), PARAMETER :: args = &
		[ CHARACTER(len=12) :: 'liblammps', '-log', 'none', &
		'-echo','screen','-nocite','-var','zpos','1.5','-var','x','2']

		lmp = lammps(args)
		f_lammps_with_args = lmp%handle
		END FUNCTION f_lammps_with_args

		SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close")
		USE ISO_C_BINDING, ONLY: c_null_ptr
		USE liblammps
		USE keepcmds, ONLY: lmp
		IMPLICIT NONE

		CALL lmp%close()
		lmp%handle = c_null_ptr
		END SUBROUTINE f_lammps_close

		FUNCTION f_lammps_get_natoms() BIND(C, name="f_lammps_get_natoms")
		USE ISO_C_BINDING, ONLY: c_null_ptr, c_double
		USE liblammps
		USE keepcmds, ONLY: lmp
		IMPLICIT NONE
		REAL(c_double) :: f_lammps_get_natoms

		f_lammps_get_natoms = lmp%get_natoms()
		END FUNCTION f_lammps_get_natoms

		SUBROUTINE f_lammps_file() BIND(C, name="f_lammps_file")
		USE ISO_C_BINDING, ONLY: c_null_ptr
		USE liblammps
		USE keepcmds, ONLY: lmp, demo_input, cont_input
		IMPLICIT NONE
		INTEGER :: i
		CHARACTER(len=*), PARAMETER :: demo_file = 'in.test', cont_file = 'in.cont'

		OPEN(10, file=demo_file, status='replace')
		WRITE(10, fmt='(A)') (demo_input(i),i=1,SIZE(demo_input))
		CLOSE(10)
		OPEN(11, file=cont_file, status='replace')
		WRITE(11, fmt='(A)') (cont_input(i),i=1,SIZE(cont_input))
		CLOSE(11)
		CALL lmp%file(demo_file)
		CALL lmp%file(cont_file)
		OPEN(12, file=demo_file, status='old')
		CLOSE(12, status='delete')
		OPEN(13, file=cont_file, status='old')
		CLOSE(13, status='delete')
		END SUBROUTINE f_lammps_file

		SUBROUTINE f_lammps_command() BIND(C, name="f_lammps_command")
		USE ISO_C_BINDING, ONLY: c_null_ptr
		USE liblammps
		USE keepcmds, ONLY: lmp, demo_input
		IMPLICIT NONE
		INTEGER :: i

		DO i=1,SIZE(demo_input)
		call lmp%command(demo_input(i))
		END DO
		END SUBROUTINE f_lammps_command

		SUBROUTINE f_lammps_commands_list() BIND(C, name="f_lammps_commands_list")
		USE ISO_C_BINDING, ONLY: c_null_ptr
		USE liblammps
		USE keepcmds, ONLY: lmp, demo_input, cont_input
		IMPLICIT NONE

		CALL lmp%commands_list(demo_input)
		CALL lmp%commands_list(cont_input)
		END SUBROUTINE f_lammps_commands_list

		SUBROUTINE f_lammps_commands_string() BIND(C, name="f_lammps_commands_string")
		USE ISO_C_BINDING, ONLY: c_null_ptr
		USE liblammps
		USE keepcmds, ONLY: lmp, demo_input, cont_input
		IMPLICIT NONE
		INTEGER :: i
		CHARACTER(len=512) :: cmds

		cmds = ''
		DO i=1,SIZE(demo_input)
		cmds = TRIM(cmds) // TRIM(demo_input(i)) // NEW_LINE('A')
		END DO
		DO i=1,SIZE(cont_input)
		cmds = TRIM(cmds) // TRIM(cont_input(i)) // NEW_LINE('A')
		END DO

		CALL lmp%commands_string(cmds)
		END SUBROUTINE f_lammps_commands_string

unittest/fortran/fortran-create.f90

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		MODULE keepcreate
		USE liblammps
		TYPE(LAMMPS) :: lmp
		INTEGER :: mycomm
		END MODULE keepcreate

		FUNCTION f_lammps_no_mpi_no_args() BIND(C, name="f_lammps_no_mpi_no_args")
		USE ISO_C_BINDING, ONLY: c_ptr
		USE liblammps
		USE keepcreate, ONLY: lmp
		IMPLICIT NONE
		TYPE(c_ptr) :: f_lammps_no_mpi_no_args

		lmp = lammps()
		f_lammps_no_mpi_no_args = lmp%handle
		END FUNCTION f_lammps_no_mpi_no_args

		FUNCTION f_lammps_no_mpi_with_args() BIND(C, name="f_lammps_no_mpi_with_args")
		USE ISO_C_BINDING, ONLY: c_ptr
		USE liblammps
		USE keepcreate, ONLY: lmp
		IMPLICIT NONE
		TYPE(c_ptr) :: f_lammps_no_mpi_with_args

		CHARACTER(len=), DIMENSION(), PARAMETER :: args = &
		[ CHARACTER(len=12) :: 'liblammps', '-log', 'none', '-nocite' ]

		lmp = lammps(args)
		f_lammps_no_mpi_with_args = lmp%handle
		END FUNCTION f_lammps_no_mpi_with_args

		FUNCTION f_lammps_open_no_args() BIND(C, name="f_lammps_open_no_args")
		USE ISO_C_BINDING, ONLY: c_ptr
		USE MPI, ONLY: MPI_COMM_WORLD, mpi_comm_split
		USE liblammps
		USE keepcreate, ONLY: lmp,mycomm
		IMPLICIT NONE
		TYPE(c_ptr) :: f_lammps_open_no_args
		INTEGER :: color, key, ierr

		color = 1
		key = 1
		CALL mpi_comm_split(MPI_COMM_WORLD, color, key, mycomm, ierr)
		lmp = lammps(comm=mycomm)
		f_lammps_open_no_args = lmp%handle
		END FUNCTION f_lammps_open_no_args

		FUNCTION f_lammps_open_with_args() BIND(C, name="f_lammps_open_with_args")
		USE ISO_C_BINDING, ONLY: c_ptr
		USE MPI, ONLY: MPI_COMM_WORLD, mpi_comm_split
		USE liblammps
		USE keepcreate, ONLY: lmp,mycomm
		IMPLICIT NONE
		TYPE(c_ptr) :: f_lammps_open_with_args
		INTEGER :: color, key, ierr

		CHARACTER(len=), DIMENSION(), PARAMETER :: args = &
		[ CHARACTER(len=12) :: 'liblammps', '-log', 'none', '-nocite' ]

		color = 2
		key = 1
		CALL mpi_comm_split(MPI_COMM_WORLD, color, key, mycomm, ierr)
		lmp = lammps(args,mycomm)
		f_lammps_open_with_args = lmp%handle
		END FUNCTION f_lammps_open_with_args

		SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close")
		USE ISO_C_BINDING, ONLY: c_null_ptr
		USE liblammps
		USE keepcreate, ONLY: lmp
		IMPLICIT NONE

		CALL lmp%close()
		lmp%handle = c_null_ptr
		END SUBROUTINE f_lammps_close

		FUNCTION f_lammps_get_comm() BIND(C, name="f_lammps_get_comm")
		USE liblammps
		USE keepcreate, ONLY: mycomm
		IMPLICIT NONE
		INTEGER :: f_lammps_get_comm

		f_lammps_get_comm = mycomm
		END FUNCTION f_lammps_get_comm

unittest/fortran/mpi_stubs.f90

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		MODULE MPI
		IMPLICIT NONE
		PRIVATE

		INTEGER, PARAMETER :: MPI_COMM_WORLD=0
		INTEGER, PARAMETER :: MPI_SUCCESS=0

		PUBLIC :: MPI_COMM_WORLD, MPI_SUCCESS, &
		mpi_comm_split

		CONTAINS

		SUBROUTINE mpi_comm_split(comm,color,key,newcomm,ierr)
		INTEGER, INTENT(in) :: comm,color,key
		INTEGER, INTENT(out) :: newcomm,ierr

		newcomm = comm + 1
		ierr = 0
		END SUBROUTINE mpi_comm_split
		END MODULE MPI

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