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Resolved merging conflicts in three files

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This commit is contained in:
Karl Hammond
2022-10-25 14:37:33 -05:00
parent 8c5ebb3942 2b8d6fc4d9
commit e68efc039f
3673 changed files with 4374 additions and 4077 deletions
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17
unittest/fortran/CMakeLists.txt
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@ -14,6 +14,11 @@ if(CMAKE_Fortran_COMPILER)
message(STATUS "Skipping Tests for the LAMMPS Fortran Module: cannot identify Fortran compiler")
return()
endif()
# GNU Fortran 4.8.x on RHEL/CentOS 7.x is not sufficient to compile the Fortran module
if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") AND (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 6.0))
message(FATAL_ERROR "Need GNU Fortran compiler version 6.x or later for unit testing")
endif()
get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE)
if(BUILD_MPI)
find_package(MPI REQUIRED)
@ -32,10 +37,14 @@ if(CMAKE_Fortran_COMPILER)
add_library(flammps STATIC ${LAMMPS_FORTRAN_MODULE} keepstuff.f90)
add_executable(test_fortran_create wrap_create.cpp test_fortran_create.f90)
target_link_libraries(test_fortran_create PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)
target_include_directories(test_fortran_create PRIVATE "${LAMMPS_SOURCE_DIR}/../fortran")
add_test(NAME FortranOpen COMMAND test_fortran_create)
if(MPI_Fortran_HAVE_F90_MODULE)
add_executable(test_fortran_create wrap_create.cpp test_fortran_create.f90)
target_link_libraries(test_fortran_create PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)
target_include_directories(test_fortran_create PRIVATE "${LAMMPS_SOURCE_DIR}/../fortran")
add_test(NAME FortranOpen COMMAND test_fortran_create)
else()
message(STATUS "Skipping FortranOpen test since no working F90 MPI module was found")
endif()
add_executable(test_fortran_commands wrap_commands.cpp test_fortran_commands.f90)
target_link_libraries(test_fortran_commands PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)

4
unittest/fortran/keepstuff.f90
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@ -1,8 +1,8 @@
MODULE keepstuff
USE LIBLAMMPS
IMPLICIT NONE
TYPE(LAMMPS) :: lmp
INTEGER :: mycomm
TYPE(LAMMPS), SAVE :: lmp
INTEGER, SAVE :: mycomm
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = &
[ CHARACTER(LEN=40) :: &
'region box block 0 $x 0 2 0 2', &

19
unittest/fortran/test_fortran_gather_scatter.f90
View File

@ -71,13 +71,13 @@ FUNCTION f_lammps_gather_atoms_concat_mask(i) BIND(C)
CALL lmp%gather_atoms_concat('mask', 1_c_int, mask)
CALL lmp%gather_atoms_concat('id', 1_c_int, tag)
f_lammps_gather_atoms_concat_mask = -1
DO j = 1, SIZE(tag)
IF (tag(j) == i) THEN
f_lammps_gather_atoms_concat_mask = mask(j)
RETURN
EXIT
END IF
END DO
f_lammps_gather_atoms_concat_mask = -1
END FUNCTION f_lammps_gather_atoms_concat_mask
FUNCTION f_lammps_gather_atoms_concat_position(xyz, id) BIND(C)
@ -93,6 +93,7 @@ FUNCTION f_lammps_gather_atoms_concat_position(xyz, id) BIND(C)
CALL lmp%gather_atoms_concat('x', 3_c_int, positions)
CALL lmp%gather_atoms_concat('id', 1_c_int, tag)
f_lammps_gather_atoms_concat_position = -1.0_c_double
DO j = 1, SIZE(tag)
IF (tag(j) == id) THEN
f_lammps_gather_atoms_concat_position = positions((j-1)*3 + xyz)
@ -109,16 +110,16 @@ FUNCTION f_lammps_gather_atoms_subset_mask(i) BIND(C)
INTEGER(c_int) :: f_lammps_gather_atoms_subset_mask
INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: mask
INTEGER :: j
INTEGER(c_int), DIMENSION(*), PARAMETER :: tag = [3,2]
INTEGER(c_int), DIMENSION(2), PARAMETER :: tag = [3,2]
CALL lmp%gather_atoms_subset('mask', 1_c_int, tag, mask)
f_lammps_gather_atoms_subset_mask = -1
DO j = 1, SIZE(tag)
IF (tag(j) == i) THEN
f_lammps_gather_atoms_subset_mask = mask(j)
RETURN
EXIT
END IF
END DO
f_lammps_gather_atoms_subset_mask = -1
END FUNCTION f_lammps_gather_atoms_subset_mask
FUNCTION f_lammps_gather_atoms_subset_position(xyz,id) BIND(C)
@ -129,17 +130,17 @@ FUNCTION f_lammps_gather_atoms_subset_position(xyz,id) BIND(C)
INTEGER(c_int), INTENT(IN), VALUE :: id, xyz
REAL(c_double) :: f_lammps_gather_atoms_subset_position
REAL(c_double), DIMENSION(:), ALLOCATABLE :: positions
INTEGER(c_int), DIMENSION(*), PARAMETER :: tag = [3,2]
INTEGER(c_int), DIMENSION(2), PARAMETER :: tag = [3,2]
INTEGER :: j
CALL lmp%gather_atoms_subset('x', 3_c_int, tag, positions)
f_lammps_gather_atoms_subset_position = -1.0_c_double
DO j = 1, SIZE(tag)
IF (tag(j) == id) THEN
f_lammps_gather_atoms_subset_position = positions((j-1)*3 + xyz)
RETURN
EXIT
END IF
END DO
f_lammps_gather_atoms_subset_position = -1.0D0
END FUNCTION f_lammps_gather_atoms_subset_position
SUBROUTINE f_lammps_scatter_atoms_masks() BIND(C)
@ -188,7 +189,7 @@ SUBROUTINE f_lammps_scatter_atoms_subset_mask() BIND(C)
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: all_masks
INTEGER(c_int), DIMENSION(*), PARAMETER :: tags = [3,1]
INTEGER(c_int), DIMENSION(2), PARAMETER :: tags = [3,1]
INTEGER(c_int), DIMENSION(2) :: masks
CALL lmp%gather_atoms('mask', 1_c_int, all_masks)