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several bugs fixed; unit tests updated

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This commit is contained in:
Karl Hammond
2022-10-28 00:51:04 -05:00
parent dfef232ccb
commit 624e230f4d
5 changed files with 194 additions and 7 deletions
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19
fortran/lammps.f90
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@ -1680,8 +1680,9 @@ CONTAINS
SUBROUTINE lmp_gather_bonds_small(self, data)
CLASS(lammps), INTENT(IN) :: self
INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data
INTEGER(c_int) :: size_tagint
INTEGER(c_int), POINTER :: nbonds
INTEGER(c_int) :: size_tagint, size_bigint
INTEGER(c_int), POINTER :: nbonds_small
INTEGER(c_int64_t), POINTER :: nbonds_big
TYPE(c_ptr) :: Cdata
size_tagint = lmp_extract_setting(self, 'tagint')
@ -1690,9 +1691,15 @@ CONTAINS
'Incompatible integer kind in gather_bonds [Fortran API]')
RETURN
END IF
nbonds = lmp_extract_global(self, 'nbonds')
IF (ALLOCATED(data)) DEALLOCATE(data)
ALLOCATE(data(3*nbonds))
size_bigint = lmp_extract_setting(self, 'bigint')
IF (size_bigint == 4_c_int) THEN
nbonds_small = lmp_extract_global(self, 'nbonds')
ALLOCATE(data(3*nbonds_small))
ELSE
nbonds_big = lmp_extract_global(self, 'nbonds')
ALLOCATE(data(3*nbonds_big))
END IF
Cdata = C_LOC(data(1))
CALL lammps_gather_bonds(self%handle, Cdata)
END SUBROUTINE lmp_gather_bonds_small
@ -1946,7 +1953,7 @@ CONTAINS
buf_size = LEN(buffer, KIND=c_int) + 1_c_int
ptr = C_LOC(Cbuffer(1))
CALL lammps_get_os_info(ptr, INT(buf_size, KIND=c_int))
buffer = array2string(Cbuffer, buf_size - 1)
buffer = array2string(Cbuffer)
END SUBROUTINE lmp_get_os_info
! equivalent function to lammps_config_has_mpi_support
@ -2030,7 +2037,7 @@ CONTAINS
END IF
END SUBROUTINE lmp_config_package_name
! equivalent function to Python routine .installed_packages()
! equivalent function to Python routine lammps.installed_packages()
SUBROUTINE lmp_installed_packages(self, package, length)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=:), DIMENSION(:), ALLOCATABLE, INTENT(OUT) :: package