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Implemented lmp_gather_bonds, lmp_find_*_neighlist, lmp_neighlist_num_elements, and their unit tests and documentation

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Karl Hammond
2022-10-24 01:00:48 -05:00
parent 2275281c2e
commit 785b46e57b
6 changed files with 557 additions and 22 deletions
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16
unittest/fortran/test_fortran_create_atoms.f90
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@ -1,5 +1,5 @@
FUNCTION f_lammps_with_args() BIND(C)
USE ISO_C_BINDING, ONLY: c_ptr
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY: lmp
IMPLICIT NONE
@ -13,7 +13,7 @@ FUNCTION f_lammps_with_args() BIND(C)
END FUNCTION f_lammps_with_args
SUBROUTINE f_lammps_close() BIND(C)
USE ISO_C_BINDING, ONLY: c_null_ptr
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_null_ptr
USE liblammps
USE keepstuff, ONLY: lmp
IMPLICIT NONE
@ -34,7 +34,7 @@ SUBROUTINE f_lammps_setup_create_atoms() BIND(C)
END SUBROUTINE f_lammps_setup_create_atoms
SUBROUTINE f_lammps_create_three_atoms() BIND(C)
USE ISO_C_BINDING, ONLY: c_double, c_int, c_int64_t
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int, c_int64_t
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
@ -73,7 +73,7 @@ SUBROUTINE f_lammps_create_three_atoms() BIND(C)
END SUBROUTINE f_lammps_create_three_atoms
SUBROUTINE f_lammps_create_two_more() BIND(C)
USE ISO_C_BINDING, ONLY: c_double, c_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
@ -87,7 +87,7 @@ SUBROUTINE f_lammps_create_two_more() BIND(C)
END SUBROUTINE f_lammps_create_two_more
SUBROUTINE f_lammps_create_two_more_small() BIND(C)
USE ISO_C_BINDING, ONLY: c_double, c_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
@ -105,7 +105,7 @@ SUBROUTINE f_lammps_create_two_more_small() BIND(C)
END SUBROUTINE f_lammps_create_two_more_small
SUBROUTINE f_lammps_create_two_more_big() BIND(C)
USE ISO_C_BINDING, ONLY: c_double, c_int, c_int64_t
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int, c_int64_t
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
@ -123,7 +123,7 @@ SUBROUTINE f_lammps_create_two_more_big() BIND(C)
END SUBROUTINE f_lammps_create_two_more_big
SUBROUTINE f_lammps_create_two_more_small2() BIND(C)
USE ISO_C_BINDING, ONLY: c_double, c_int
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
@ -139,7 +139,7 @@ SUBROUTINE f_lammps_create_two_more_small2() BIND(C)
END SUBROUTINE f_lammps_create_two_more_small2
SUBROUTINE f_lammps_create_two_more_big2() BIND(C)
USE ISO_C_BINDING, ONLY: c_double, c_int, c_int64_t
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double, c_int, c_int64_t
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE