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Updated docs and wrote unit tests for lmp_set_fix_external_callback; fixed typos

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This commit is contained in:
Karl Hammond
2022-11-29 15:37:15 -06:00
parent 170c312a0c
commit 5f9956405a
5 changed files with 363 additions and 28 deletions
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46
fortran/lammps.f90
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@ -55,7 +55,7 @@ MODULE LIBLAMMPS
LAMMPS_DOUBLE_2D = 3, & ! two-dimensional 64-bit double array
LAMMPS_INT64 = 4, & ! 64-bit integer (or array)
LAMMPS_INT64_2D = 5, & ! two-dimensional 64-bit integer array
LAMMPS_STRING = 6, & ! C-String
LAMMPS_STRING = 6, & ! string
LMP_STYLE_GLOBAL = 0, & ! request global compute/fix/etc. data
LMP_STYLE_ATOM = 1, & ! request per-atom compute/fix/etc. data
LMP_STYLE_LOCAL = 2, & ! request local compute/fix/etc. data
@ -64,7 +64,7 @@ MODULE LIBLAMMPS
LMP_TYPE_ARRAY = 2, & ! request array
LMP_SIZE_VECTOR = 3, & ! request size of vector
LMP_SIZE_ROWS = 4, & ! request rows (actually columns)
LMP_SIZE_COLS = 5, & ! request colums (actually rows)
LMP_SIZE_COLS = 5, & ! request columns (actually rows)
LMP_ERROR_WARNING = 0, & ! call Error::warning()
LMP_ERROR_ONE = 1, & ! call Error::one() (from this MPI rank)
LMP_ERROR_ALL = 2, & ! call Error::all() (from all MPI ranks)
@ -268,7 +268,7 @@ MODULE LIBLAMMPS
ABSTRACT INTERFACE
SUBROUTINE external_callback_smallsmall(caller, timestep, ids, x, fexternal)
IMPORT :: c_int, c_double
CLASS(*), INTENT(IN) :: caller
CLASS(*), INTENT(INOUT) :: caller
INTEGER(c_int), INTENT(IN) :: timestep
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: ids
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
@ -276,7 +276,7 @@ MODULE LIBLAMMPS
END SUBROUTINE external_callback_smallsmall
SUBROUTINE external_callback_smallbig(caller, timestep, ids, x, fexternal)
IMPORT :: c_int, c_double, c_int64_t
CLASS(*), INTENT(IN) :: caller
CLASS(*), INTENT(INOUT) :: caller
INTEGER(c_int64_t), INTENT(IN) :: timestep
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: ids
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
@ -284,7 +284,7 @@ MODULE LIBLAMMPS
END SUBROUTINE external_callback_smallbig
SUBROUTINE external_callback_bigbig(caller, timestep, ids, x, fexternal)
IMPORT :: c_double, c_int64_t
CLASS(*), INTENT(IN) :: caller
CLASS(*), INTENT(INOUT) :: caller
INTEGER(c_int64_t), INTENT(IN) :: timestep
INTEGER(c_int64_t), DIMENSION(:), INTENT(IN) :: ids
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
@ -836,28 +836,28 @@ CONTAINS
INTEGER(c_int) :: i, c_comm, argc
IF (PRESENT(args)) THEN
! convert fortran argument list to c style
argc = SIZE(args)
ALLOCATE(argv(argc))
DO i=1, argc
argv(i) = f2c_string(args(i))
END DO
! convert fortran argument list to c style
argc = SIZE(args)
ALLOCATE(argv(argc))
DO i=1, argc
argv(i) = f2c_string(args(i))
END DO
ELSE
argc = 1
ALLOCATE(argv(1))
argv(1) = f2c_string("liblammps")
argc = 1
ALLOCATE(argv(1))
argv(1) = f2c_string("liblammps")
ENDIF
IF (PRESENT(comm)) THEN
c_comm = comm
lmp_open%handle = lammps_open(argc, argv, c_comm)
c_comm = comm
lmp_open%handle = lammps_open(argc, argv, c_comm)
ELSE
lmp_open%handle = lammps_open_no_mpi(argc, argv, c_null_ptr)
lmp_open%handle = lammps_open_no_mpi(argc, argv, c_null_ptr)
END IF
! Clean up allocated memory
DO i=1, argc
CALL lammps_free(argv(i))
CALL lammps_free(argv(i))
END DO
DEALLOCATE(argv)
@ -883,10 +883,10 @@ CONTAINS
CALL lammps_close(self%handle)
IF (PRESENT(finalize)) THEN
IF (finalize) THEN
CALL lammps_kokkos_finalize()
CALL lammps_mpi_finalize()
END IF
IF (finalize) THEN
CALL lammps_kokkos_finalize()
CALL lammps_mpi_finalize()
END IF
END IF
END SUBROUTINE lmp_close
@ -1054,7 +1054,7 @@ CONTAINS
length = 3
CASE DEFAULT
length = 1
! string cases doesn't use "length"
! string cases do not use "length"
END SELECT
Cname = f2c_string(name)