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move reusable fortran modules to keep data to a separate file

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This commit is contained in:
Axel Kohlmeyer
2022-09-27 14:01:01 -04:00
parent 256f385be4
commit 7fe9d087db
9 changed files with 71 additions and 124 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)

40
unittest/fortran/keepstuff.f90 Normal file
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@ -0,0 +1,40 @@
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
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
MODULE keepcreate
USE liblammps
TYPE(LAMMPS) :: lmp
INTEGER :: mycomm
END MODULE keepcreate

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 keepcmds, 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 keepcmds, 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 keepcmds, 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 keepcmds, 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 keepcmds, 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 keepcmds, 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 keepcmds, 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 keepcmds, 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 keepcmds, 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 keepcmds, 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 keepcmds, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: newlo(3), newhi(3), xy, yz, xz

15
unittest/fortran/test_fortran_commands.f90
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@ -1,18 +1,3 @@
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

8
unittest/fortran/test_fortran_create.f90
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@ -1,11 +1,3 @@
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

19
unittest/fortran/test_fortran_extract_global.f90
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@ -1,22 +1,3 @@
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

50
unittest/fortran/test_fortran_get_thermo.f90
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@ -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 keepglobal, 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 keepglobal, ONLY: lmp
IMPLICIT NONE
CALL lmp%close()
@ -45,7 +25,7 @@ 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 keepglobal, ONLY : lmp, demo_input, cont_input, pair_input
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
@ -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 keepglobal, 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 keepglobal, 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 keepglobal, 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 keepglobal, 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 keepglobal, 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 keepglobal, 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 keepglobal, 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 keepglobal, 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 keepglobal, 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 keepglobal, 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 keepglobal, 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 keepglobal, ONLY : lmp
IMPLICIT NONE
REAL (c_double) :: f_lammps_get_thermo_zhi

23
unittest/fortran/test_fortran_properties.f90
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@ -1,22 +1,7 @@
MODULE keepprops
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 keepprops
FUNCTION f_lammps_version () BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE liblammps
USE keepprops, ONLY : lmp
USE keepcmds, ONLY : lmp
IMPLICIT NONE
INTEGER (C_int) :: f_lammps_version
@ -26,7 +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 keepprops, ONLY : lmp
USE keepcmds, ONLY : lmp
IMPLICIT NONE
REAL (C_double), DIMENSION(3), INTENT(OUT) :: meminfo
@ -36,7 +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 keepprops, ONLY : lmp
USE keepcmds, ONLY : lmp
IMPLICIT NONE
INTEGER (C_int) :: f_lammps_get_mpi_comm
@ -45,7 +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 keepprops, ONLY : lmp
USE keepcmds, ONLY : lmp
USE LIBLAMMPS
IMPLICIT NONE
INTEGER (C_int) :: f_lammps_extract_setting

1
unittest/fortran/wrap_properties.cpp
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@ -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>