diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt index d1f632f959..a90df90fb3 100644 --- a/unittest/fortran/CMakeLists.txt +++ b/unittest/fortran/CMakeLists.txt @@ -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) diff --git a/unittest/fortran/keepstuff.f90 b/unittest/fortran/keepstuff.f90 new file mode 100644 index 0000000000..8a7f530c37 --- /dev/null +++ b/unittest/fortran/keepstuff.f90 @@ -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 + diff --git a/unittest/fortran/test_fortran_box.f90 b/unittest/fortran/test_fortran_box.f90 index c21918afd0..9a2e8207a9 100644 --- a/unittest/fortran/test_fortran_box.f90 +++ b/unittest/fortran/test_fortran_box.f90 @@ -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 diff --git a/unittest/fortran/test_fortran_commands.f90 b/unittest/fortran/test_fortran_commands.f90 index d85b0f183e..a09b492e66 100644 --- a/unittest/fortran/test_fortran_commands.f90 +++ b/unittest/fortran/test_fortran_commands.f90 @@ -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 diff --git a/unittest/fortran/test_fortran_create.f90 b/unittest/fortran/test_fortran_create.f90 index 73fc83aef4..2b5b5c5814 100644 --- a/unittest/fortran/test_fortran_create.f90 +++ b/unittest/fortran/test_fortran_create.f90 @@ -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 diff --git a/unittest/fortran/test_fortran_extract_global.f90 b/unittest/fortran/test_fortran_extract_global.f90 index 9a8552d677..86c999e8f3 100644 --- a/unittest/fortran/test_fortran_extract_global.f90 +++ b/unittest/fortran/test_fortran_extract_global.f90 @@ -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 diff --git a/unittest/fortran/test_fortran_get_thermo.f90 b/unittest/fortran/test_fortran_get_thermo.f90 index e96c964e7c..2b11470090 100644 --- a/unittest/fortran/test_fortran_get_thermo.f90 +++ b/unittest/fortran/test_fortran_get_thermo.f90 @@ -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 diff --git a/unittest/fortran/test_fortran_properties.f90 b/unittest/fortran/test_fortran_properties.f90 index 931d29f23b..00e083b301 100644 --- a/unittest/fortran/test_fortran_properties.f90 +++ b/unittest/fortran/test_fortran_properties.f90 @@ -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 diff --git a/unittest/fortran/wrap_properties.cpp b/unittest/fortran/wrap_properties.cpp index 8ecd9346dc..c3c86964a5 100644 --- a/unittest/fortran/wrap_properties.cpp +++ b/unittest/fortran/wrap_properties.cpp @@ -1,7 +1,6 @@ // unit tests for getting LAMMPS properties through the Fortran wrapper #include "lammps.h" -//#include // for stdin, stdout #include "library.h" #include #include