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Merge branch 'lammps:develop' into fortran-further-tinkering

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This commit is contained in:
hammondkd
2022-09-30 19:40:32 -05:00
committed by GitHub
parent 953c3d0cad f136bcbef7
commit a323e09822
134 changed files with 1971 additions and 688 deletions
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2
unittest/fortran/CMakeLists.txt
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@ -30,7 +30,7 @@ if(CMAKE_Fortran_COMPILER)
add_library(MPI::MPI_Fortran ALIAS fmpi_stubs)
endif()
add_library(flammps STATIC ${LAMMPS_FORTRAN_MODULE})
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)

26
unittest/fortran/keepstuff.f90 Normal file
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@ -0,0 +1,26 @@
MODULE keepstuff
USE liblammps
IMPLICIT NONE
TYPE(LAMMPS) :: lmp
INTEGER :: mycomm
CHARACTER(len=40), DIMENSION(3), 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=40), DIMENSION(3), PARAMETER :: big_input = &
[ CHARACTER(len=40) :: &
'region box block 0 $x 0 3 0 4', &
'create_box 1 box', &
'create_atoms 1 single 1.0 1.0 ${zpos}' ]
CHARACTER(len=40), DIMENSION(2), PARAMETER :: cont_input = &
[ CHARACTER(len=40) :: &
'create_atoms 1 single &', &
' 0.2 0.1 0.1' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = &
[ CHARACTER(LEN=40) :: &
'pair_style lj/cut 2.5', &
'pair_coeff 1 1 1.0 1.0', &
'mass 1 1.0' ]
END MODULE keepstuff

37
unittest/fortran/test_fortran_box.f90
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@ -1,22 +1,7 @@
MODULE keepbox
USE liblammps
IMPLICIT NONE
TYPE(LAMMPS) :: lmp
CHARACTER(len=40), DIMENSION(3), 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=40), DIMENSION(2), PARAMETER :: cont_input = &
[ CHARACTER(len=40) :: &
'create_atoms 1 single &', &
' 0.2 0.1 0.1' ]
END MODULE keepbox
FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args")
USE ISO_C_BINDING, ONLY: c_ptr
USE liblammps
USE keepbox, ONLY: lmp
USE keepstuff, ONLY: lmp
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_with_args
@ -31,7 +16,7 @@ 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 keepbox, ONLY: lmp
USE keepstuff, ONLY: lmp
IMPLICIT NONE
CALL lmp%close()
@ -40,7 +25,7 @@ END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_box_setup () BIND(C)
USE liblammps
USE keepbox, ONLY : lmp, demo_input
USE keepstuff, ONLY : lmp, demo_input
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
@ -48,7 +33,7 @@ END SUBROUTINE f_lammps_box_setup
SUBROUTINE f_lammps_delete_everything() BIND(C)
USE liblammps
USE keepbox, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
CALL lmp%command("delete_atoms group all");
@ -57,7 +42,7 @@ END SUBROUTINE f_lammps_delete_everything
FUNCTION f_lammps_extract_box_xlo () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE liblammps
USE keepbox, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_extract_box_xlo
REAL (c_double) :: boxdim(3)
@ -69,7 +54,7 @@ END FUNCTION f_lammps_extract_box_xlo
FUNCTION f_lammps_extract_box_xhi () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE liblammps
USE keepbox, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_extract_box_xhi
REAL (c_double) :: boxdim(3)
@ -81,7 +66,7 @@ END FUNCTION f_lammps_extract_box_xhi
FUNCTION f_lammps_extract_box_ylo () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE liblammps
USE keepbox, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_extract_box_ylo
REAL (c_double) :: boxdim(3)
@ -93,7 +78,7 @@ END FUNCTION f_lammps_extract_box_ylo
FUNCTION f_lammps_extract_box_yhi () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE liblammps
USE keepbox, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_extract_box_yhi
REAL (c_double) :: boxdim(3)
@ -105,7 +90,7 @@ END FUNCTION f_lammps_extract_box_yhi
FUNCTION f_lammps_extract_box_zlo () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE liblammps
USE keepbox, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_extract_box_zlo
REAL (c_double) :: boxdim(3)
@ -117,7 +102,7 @@ END FUNCTION f_lammps_extract_box_zlo
FUNCTION f_lammps_extract_box_zhi () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE liblammps
USE keepbox, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_extract_box_zhi
REAL (c_double) :: boxdim(3)
@ -129,7 +114,7 @@ END FUNCTION f_lammps_extract_box_zhi
SUBROUTINE f_lammps_reset_box_2x () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE liblammps
USE keepbox, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: newlo(3), newhi(3), xy, yz, xz

29
unittest/fortran/test_fortran_commands.f90
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@ -1,22 +1,7 @@
MODULE keepcmds
USE liblammps
IMPLICIT NONE
TYPE(LAMMPS) :: lmp
CHARACTER(len=40), DIMENSION(3), 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=40), DIMENSION(2), 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
USE keepstuff, ONLY: lmp
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_with_args
@ -31,7 +16,7 @@ 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
USE keepstuff, ONLY: lmp
IMPLICIT NONE
CALL lmp%close()
@ -41,7 +26,7 @@ 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
USE keepstuff, ONLY: lmp
IMPLICIT NONE
REAL(c_double) :: f_lammps_get_natoms
@ -51,7 +36,7 @@ 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
USE keepstuff, ONLY: lmp, demo_input, cont_input
IMPLICIT NONE
INTEGER :: i
CHARACTER(len=*), PARAMETER :: demo_file = 'in.test', cont_file = 'in.cont'
@ -73,7 +58,7 @@ 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
USE keepstuff, ONLY: lmp, demo_input
IMPLICIT NONE
INTEGER :: i
@ -85,7 +70,7 @@ 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
USE keepstuff, ONLY: lmp, demo_input, cont_input
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
@ -95,7 +80,7 @@ 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
USE keepstuff, ONLY: lmp, demo_input, cont_input
IMPLICIT NONE
INTEGER :: i
CHARACTER(len=512) :: cmds

20
unittest/fortran/test_fortran_create.f90
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@ -1,15 +1,7 @@
include 'lammps.f90'
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
USE keepstuff, ONLY: lmp
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_no_mpi_no_args
@ -20,7 +12,7 @@ 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
USE keepstuff, ONLY: lmp
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_no_mpi_with_args
@ -35,7 +27,7 @@ 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
USE keepstuff, ONLY: lmp,mycomm
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_open_no_args
INTEGER :: color, key, ierr
@ -51,7 +43,7 @@ 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
USE keepstuff, ONLY: lmp,mycomm
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_open_with_args
INTEGER :: color, key, ierr
@ -69,7 +61,7 @@ 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
USE keepstuff, ONLY: lmp
IMPLICIT NONE
CALL lmp%close()
@ -79,7 +71,7 @@ END SUBROUTINE f_lammps_close
FUNCTION f_lammps_get_comm() BIND(C, name="f_lammps_get_comm")
USE ISO_C_BINDING, ONLY: c_int
USE liblammps
USE keepcreate, ONLY: mycomm
USE keepstuff, ONLY: mycomm
IMPLICIT NONE
INTEGER(c_int) :: f_lammps_get_comm

99
unittest/fortran/test_fortran_extract_global.f90
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@ -1,26 +1,7 @@
MODULE keepglobal
USE liblammps
TYPE(LAMMPS) :: lmp
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = &
[ CHARACTER(len=40) :: &
'region box block 0 $x 0 3 0 4', &
'create_box 1 box', &
'create_atoms 1 single 1.0 1.0 ${zpos}' ]
CHARACTER(LEN=40), DIMENSION(2), PARAMETER :: cont_input = &
[ CHARACTER(len=40) :: &
'create_atoms 1 single &', &
' 0.2 0.1 0.1' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = &
[ CHARACTER(LEN=40) :: &
'pair_style lj/cut 2.5', &
'pair_coeff 1 1 1.0 1.0', &
'mass 1 1.0' ]
END MODULE keepglobal
FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args")
USE ISO_C_BINDING, ONLY: c_ptr
USE liblammps
USE keepglobal, ONLY: lmp
USE keepstuff, ONLY: lmp
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_with_args
CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = &
@ -34,7 +15,7 @@ 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 keepglobal, ONLY: lmp
USE keepstuff, ONLY: lmp
IMPLICIT NONE
CALL lmp%close()
@ -43,10 +24,10 @@ END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_extract_global () BIND(C)
USE LIBLAMMPS
USE keepglobal, ONLY : lmp, demo_input, cont_input, pair_input
USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command('run 0')
@ -54,7 +35,7 @@ END SUBROUTINE f_lammps_setup_extract_global
SUBROUTINE f_lammps_setup_full_extract_global () BIND(C)
USE LIBLAMMPS
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTERFACE
SUBROUTINE f_lammps_setup_extract_global () BIND(C)
@ -72,7 +53,7 @@ END SUBROUTINE f_lammps_setup_full_extract_global
FUNCTION f_lammps_extract_global_units () BIND(C) RESULT(success)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE LIBLAMMPS
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER (C_int) :: success
CHARACTER (LEN=16) :: units
@ -89,7 +70,7 @@ END FUNCTION f_lammps_extract_global_units
FUNCTION f_lammps_extract_global_ntimestep () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: ntimestep
@ -100,7 +81,7 @@ FUNCTION f_lammps_extract_global_ntimestep () BIND(C)
END FUNCTION f_lammps_extract_global_ntimestep
FUNCTION f_lammps_extract_global_ntimestep_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: ntimestep
@ -112,7 +93,7 @@ END FUNCTION f_lammps_extract_global_ntimestep_big
FUNCTION f_lammps_extract_global_dt () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double), POINTER :: dt
@ -124,7 +105,7 @@ END FUNCTION f_lammps_extract_global_dt
SUBROUTINE f_lammps_extract_global_boxlo (C_boxlo) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double), DIMENSION(3) :: C_boxlo
@ -136,7 +117,7 @@ END SUBROUTINE f_lammps_extract_global_boxlo
SUBROUTINE f_lammps_extract_global_boxhi (C_boxhi) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double), DIMENSION(3) :: C_boxhi
@ -148,7 +129,7 @@ END SUBROUTINE f_lammps_extract_global_boxhi
FUNCTION f_lammps_extract_global_boxxlo () BIND(C) RESULT(C_boxxlo)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxxlo
@ -160,7 +141,7 @@ END FUNCTION f_lammps_extract_global_boxxlo
FUNCTION f_lammps_extract_global_boxxhi () BIND(C) RESULT(C_boxxhi)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxxhi
@ -172,7 +153,7 @@ END FUNCTION f_lammps_extract_global_boxxhi
FUNCTION f_lammps_extract_global_boxylo () BIND(C) RESULT(C_boxylo)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxylo
@ -184,7 +165,7 @@ END FUNCTION f_lammps_extract_global_boxylo
FUNCTION f_lammps_extract_global_boxyhi () BIND(C) RESULT(C_boxyhi)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxyhi
@ -196,7 +177,7 @@ END FUNCTION f_lammps_extract_global_boxyhi
FUNCTION f_lammps_extract_global_boxzlo () BIND(C) RESULT(C_boxzlo)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxzlo
@ -208,7 +189,7 @@ END FUNCTION f_lammps_extract_global_boxzlo
FUNCTION f_lammps_extract_global_boxzhi () BIND(C) RESULT(C_boxzhi)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_boxzhi
@ -220,7 +201,7 @@ END FUNCTION f_lammps_extract_global_boxzhi
SUBROUTINE f_lammps_extract_global_periodicity (C_periodicity) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), DIMENSION(3) :: C_periodicity
@ -232,7 +213,7 @@ END SUBROUTINE f_lammps_extract_global_periodicity
FUNCTION f_lammps_extract_global_triclinic () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: triclinic
@ -244,7 +225,7 @@ END FUNCTION f_lammps_extract_global_triclinic
FUNCTION f_lammps_extract_global_xy () BIND(C) RESULT(C_xy)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_xy
@ -256,7 +237,7 @@ END FUNCTION f_lammps_extract_global_xy
FUNCTION f_lammps_extract_global_xz () BIND(C) RESULT(C_xz)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_xz
@ -268,7 +249,7 @@ END FUNCTION f_lammps_extract_global_xz
FUNCTION f_lammps_extract_global_yz () BIND(C) RESULT(C_yz)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_yz
@ -280,7 +261,7 @@ END FUNCTION f_lammps_extract_global_yz
FUNCTION f_lammps_extract_global_natoms () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: natoms
@ -291,7 +272,7 @@ FUNCTION f_lammps_extract_global_natoms () BIND(C)
END FUNCTION f_lammps_extract_global_natoms
FUNCTION f_lammps_extract_global_natoms_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: natoms
@ -303,7 +284,7 @@ END FUNCTION f_lammps_extract_global_natoms_big
FUNCTION f_lammps_extract_global_nbonds () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nbonds
@ -314,7 +295,7 @@ FUNCTION f_lammps_extract_global_nbonds () BIND(C)
END FUNCTION f_lammps_extract_global_nbonds
FUNCTION f_lammps_extract_global_nbonds_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: nbonds
@ -326,7 +307,7 @@ END FUNCTION f_lammps_extract_global_nbonds_big
FUNCTION f_lammps_extract_global_nangles () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nangles
@ -337,7 +318,7 @@ FUNCTION f_lammps_extract_global_nangles () BIND(C)
END FUNCTION f_lammps_extract_global_nangles
FUNCTION f_lammps_extract_global_nangles_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: nangles
@ -349,7 +330,7 @@ END FUNCTION f_lammps_extract_global_nangles_big
FUNCTION f_lammps_extract_global_ndihedrals () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: ndihedrals
@ -360,7 +341,7 @@ FUNCTION f_lammps_extract_global_ndihedrals () BIND(C)
END FUNCTION f_lammps_extract_global_ndihedrals
FUNCTION f_lammps_extract_global_ndihedrals_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: ndihedrals
@ -372,7 +353,7 @@ END FUNCTION f_lammps_extract_global_ndihedrals_big
FUNCTION f_lammps_extract_global_nimpropers () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nimpropers
@ -383,7 +364,7 @@ FUNCTION f_lammps_extract_global_nimpropers () BIND(C)
END FUNCTION f_lammps_extract_global_nimpropers
FUNCTION f_lammps_extract_global_nimpropers_big () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int64_t
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int64_t), POINTER :: nimpropers
@ -396,7 +377,7 @@ END FUNCTION f_lammps_extract_global_nimpropers_big
FUNCTION f_lammps_extract_global_ntypes () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: ntypes
@ -408,7 +389,7 @@ END FUNCTION f_lammps_extract_global_ntypes
FUNCTION f_lammps_extract_global_nlocal () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nlocal
@ -420,7 +401,7 @@ END FUNCTION f_lammps_extract_global_nlocal
FUNCTION f_lammps_extract_global_nghost () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nghost
@ -432,7 +413,7 @@ END FUNCTION f_lammps_extract_global_nghost
FUNCTION f_lammps_extract_global_nmax () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int), POINTER :: nmax
@ -444,7 +425,7 @@ END FUNCTION f_lammps_extract_global_nmax
FUNCTION f_lammps_extract_global_boltz () BIND(C) RESULT(C_k_B)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_k_B
@ -456,7 +437,7 @@ END FUNCTION f_lammps_extract_global_boltz
FUNCTION f_lammps_extract_global_hplanck () BIND(C) RESULT(C_h)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: C_h
@ -468,7 +449,7 @@ END FUNCTION f_lammps_extract_global_hplanck
FUNCTION f_lammps_extract_global_angstrom () BIND(C) RESULT(Angstrom)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: Angstrom
@ -480,7 +461,7 @@ END FUNCTION f_lammps_extract_global_angstrom
FUNCTION f_lammps_extract_global_femtosecond () BIND(C) RESULT(fs)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE keepglobal, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
REAL (C_double) :: fs

52
unittest/fortran/test_fortran_get_thermo.f90
View File

@ -1,27 +1,7 @@
MODULE keepthermo
USE liblammps
IMPLICIT NONE
TYPE(LAMMPS) :: lmp
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = &
[ CHARACTER(len=40) :: &
'region box block 0 $x 0 3 0 4', &
'create_box 1 box', &
'create_atoms 1 single 1.0 1.0 ${zpos}' ]
CHARACTER(LEN=40), DIMENSION(2), PARAMETER :: cont_input = &
[ CHARACTER(len=40) :: &
'create_atoms 1 single &', &
' 0.2 0.1 0.1' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = &
[ CHARACTER(LEN=40) :: &
'pair_style lj/cut 2.5', &
'pair_coeff 1 1 1.0 1.0', &
'mass 1 1.0' ]
END MODULE keepthermo
FUNCTION f_lammps_with_args() BIND(C)
USE ISO_C_BINDING, ONLY: c_ptr
USE liblammps
USE keepthermo, ONLY: lmp
USE keepstuff, ONLY: lmp
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_with_args
@ -36,7 +16,7 @@ END FUNCTION f_lammps_with_args
SUBROUTINE f_lammps_close() BIND(C)
USE ISO_C_BINDING, ONLY: c_null_ptr
USE liblammps
USE keepthermo, ONLY: lmp
USE keepstuff, ONLY: lmp
IMPLICIT NONE
CALL lmp%close()
@ -45,10 +25,10 @@ END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_get_thermo_setup () BIND(C)
USE liblammps
USE keepthermo, ONLY : lmp, demo_input, cont_input, pair_input
USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
END SUBROUTINE f_lammps_get_thermo_setup
@ -56,7 +36,7 @@ END SUBROUTINE f_lammps_get_thermo_setup
FUNCTION f_lammps_get_thermo_natoms () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_natoms
@ -66,7 +46,7 @@ END FUNCTION f_lammps_get_thermo_natoms
FUNCTION f_lammps_get_thermo_dt () BIND (C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_dt
@ -76,7 +56,7 @@ END FUNCTION f_lammps_get_thermo_dt
FUNCTION f_lammps_get_thermo_vol () BIND (C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_vol
@ -86,7 +66,7 @@ END FUNCTION f_lammps_get_thermo_vol
FUNCTION f_lammps_get_thermo_lx () BIND (C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_lx
@ -96,7 +76,7 @@ END FUNCTION f_lammps_get_thermo_lx
FUNCTION f_lammps_get_thermo_ly () BIND (C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_ly
@ -106,7 +86,7 @@ END FUNCTION f_lammps_get_thermo_ly
FUNCTION f_lammps_get_thermo_lz () BIND (C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_lz
@ -116,7 +96,7 @@ END FUNCTION f_lammps_get_thermo_lz
FUNCTION f_lammps_get_thermo_xlo () BIND (C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_xlo
@ -126,7 +106,7 @@ END FUNCTION f_lammps_get_thermo_xlo
FUNCTION f_lammps_get_thermo_xhi () BIND (C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_xhi
@ -136,7 +116,7 @@ END FUNCTION f_lammps_get_thermo_xhi
FUNCTION f_lammps_get_thermo_ylo () BIND (C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_ylo
@ -146,7 +126,7 @@ END FUNCTION f_lammps_get_thermo_ylo
FUNCTION f_lammps_get_thermo_yhi () BIND (C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_yhi
@ -156,7 +136,7 @@ END FUNCTION f_lammps_get_thermo_yhi
FUNCTION f_lammps_get_thermo_zlo () BIND (C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_zlo
@ -166,7 +146,7 @@ END FUNCTION f_lammps_get_thermo_zlo
FUNCTION f_lammps_get_thermo_zhi () BIND (C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_double
USE liblammps
USE keepthermo, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_zhi

8
unittest/fortran/test_fortran_properties.f90
View File

@ -1,7 +1,7 @@
FUNCTION f_lammps_version () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE liblammps
USE keepcmds, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER (C_int) :: f_lammps_version
@ -11,7 +11,7 @@ END FUNCTION f_lammps_version
SUBROUTINE f_lammps_memory_usage (meminfo) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE liblammps
USE keepcmds, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL (C_double), DIMENSION(3), INTENT(OUT) :: meminfo
@ -21,7 +21,7 @@ END SUBROUTINE f_lammps_memory_usage
FUNCTION f_lammps_get_mpi_comm () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE liblammps
USE keepcmds, ONLY : lmp
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER (C_int) :: f_lammps_get_mpi_comm
@ -30,7 +30,7 @@ END FUNCTION f_lammps_get_mpi_comm
FUNCTION f_lammps_extract_setting (Cstr) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_char
USE keepcmds, ONLY : lmp
USE keepstuff, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int) :: f_lammps_extract_setting

1
unittest/fortran/wrap_properties.cpp
View File

@ -1,7 +1,6 @@
// unit tests for getting LAMMPS properties through the Fortran wrapper
#include "lammps.h"
//#include <cstdio> // for stdin, stdout
#include "library.h"
#include <mpi.h>
#include <string>