diff --git a/unittest/fortran/keepstuff.f90 b/unittest/fortran/keepstuff.f90 index 8a7f530c37..e0e0725c69 100644 --- a/unittest/fortran/keepstuff.f90 +++ b/unittest/fortran/keepstuff.f90 @@ -1,27 +1,19 @@ -MODULE keepcmds +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(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), 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), DIMENSION(2), PARAMETER :: cont_input = & [ CHARACTER(len=40) :: & 'create_atoms 1 single &', & ' 0.2 0.1 0.1' ] @@ -30,11 +22,5 @@ MODULE keepglobal '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 +END MODULE keepstuff diff --git a/unittest/fortran/test_fortran_box.f90 b/unittest/fortran/test_fortran_box.f90 index 9a2e8207a9..2123ae0c15 100644 --- a/unittest/fortran/test_fortran_box.f90 +++ b/unittest/fortran/test_fortran_box.f90 @@ -1,7 +1,7 @@ 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 @@ -16,7 +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() @@ -25,7 +25,7 @@ END SUBROUTINE f_lammps_close SUBROUTINE f_lammps_box_setup () BIND(C) USE liblammps - USE keepcmds, ONLY : lmp, demo_input + USE keepstuff, ONLY : lmp, demo_input IMPLICIT NONE CALL lmp%commands_list(demo_input) @@ -33,7 +33,7 @@ END SUBROUTINE f_lammps_box_setup SUBROUTINE f_lammps_delete_everything() BIND(C) USE liblammps - USE keepcmds, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE CALL lmp%command("delete_atoms group all"); @@ -42,7 +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 keepcmds, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_extract_box_xlo REAL (c_double) :: boxdim(3) @@ -54,7 +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 keepcmds, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_extract_box_xhi REAL (c_double) :: boxdim(3) @@ -66,7 +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 keepcmds, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_extract_box_ylo REAL (c_double) :: boxdim(3) @@ -78,7 +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 keepcmds, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_extract_box_yhi REAL (c_double) :: boxdim(3) @@ -90,7 +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 keepcmds, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_extract_box_zlo REAL (c_double) :: boxdim(3) @@ -102,7 +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 keepcmds, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_extract_box_zhi REAL (c_double) :: boxdim(3) @@ -114,7 +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 keepcmds, ONLY : lmp + USE keepstuff, 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 a09b492e66..b15360e7d1 100644 --- a/unittest/fortran/test_fortran_commands.f90 +++ b/unittest/fortran/test_fortran_commands.f90 @@ -1,7 +1,7 @@ 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 @@ -16,7 +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() @@ -26,7 +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 @@ -36,7 +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' @@ -58,7 +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 @@ -70,7 +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) @@ -80,7 +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 diff --git a/unittest/fortran/test_fortran_create.f90 b/unittest/fortran/test_fortran_create.f90 index 2b5b5c5814..4ea2a33cfe 100644 --- a/unittest/fortran/test_fortran_create.f90 +++ b/unittest/fortran/test_fortran_create.f90 @@ -1,7 +1,7 @@ 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 @@ -12,7 +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 @@ -27,7 +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 @@ -43,7 +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 @@ -61,7 +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() @@ -71,7 +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 diff --git a/unittest/fortran/test_fortran_extract_global.f90 b/unittest/fortran/test_fortran_extract_global.f90 index 86c999e8f3..f89087869c 100644 --- a/unittest/fortran/test_fortran_extract_global.f90 +++ b/unittest/fortran/test_fortran_extract_global.f90 @@ -1,7 +1,7 @@ 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 = & @@ -15,7 +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() @@ -24,10 +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') @@ -35,7 +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) @@ -53,7 +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 @@ -70,7 +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 @@ -81,7 +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 @@ -93,7 +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 @@ -105,7 +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 @@ -117,7 +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 @@ -129,7 +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 @@ -141,7 +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 @@ -153,7 +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 @@ -165,7 +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 @@ -177,7 +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 @@ -189,7 +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 @@ -201,7 +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 @@ -213,7 +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 @@ -225,7 +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 @@ -237,7 +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 @@ -249,7 +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 @@ -261,7 +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 @@ -272,7 +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 @@ -284,7 +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 @@ -295,7 +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 @@ -307,7 +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 @@ -318,7 +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 @@ -330,7 +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 @@ -341,7 +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 @@ -353,7 +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 @@ -364,7 +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 @@ -377,7 +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 @@ -389,7 +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 @@ -401,7 +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 @@ -413,7 +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 @@ -425,7 +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 @@ -437,7 +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 @@ -449,7 +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 @@ -461,7 +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 diff --git a/unittest/fortran/test_fortran_get_thermo.f90 b/unittest/fortran/test_fortran_get_thermo.f90 index 2b11470090..d1b193e188 100644 --- a/unittest/fortran/test_fortran_get_thermo.f90 +++ b/unittest/fortran/test_fortran_get_thermo.f90 @@ -1,7 +1,7 @@ FUNCTION f_lammps_with_args() BIND(C) 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 @@ -16,7 +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 keepglobal, ONLY: lmp + USE keepstuff, ONLY: lmp IMPLICIT NONE CALL lmp%close() @@ -25,10 +25,10 @@ END SUBROUTINE f_lammps_close SUBROUTINE f_lammps_get_thermo_setup () 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) END SUBROUTINE f_lammps_get_thermo_setup @@ -36,7 +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 keepglobal, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_get_thermo_natoms @@ -46,7 +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 keepglobal, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_get_thermo_dt @@ -56,7 +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 keepglobal, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_get_thermo_vol @@ -66,7 +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 keepglobal, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_get_thermo_lx @@ -76,7 +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 keepglobal, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_get_thermo_ly @@ -86,7 +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 keepglobal, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_get_thermo_lz @@ -96,7 +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 keepglobal, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_get_thermo_xlo @@ -106,7 +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 keepglobal, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_get_thermo_xhi @@ -116,7 +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 keepglobal, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_get_thermo_ylo @@ -126,7 +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 keepglobal, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_get_thermo_yhi @@ -136,7 +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 keepglobal, ONLY : lmp + USE keepstuff, ONLY : lmp IMPLICIT NONE REAL (c_double) :: f_lammps_get_thermo_zlo @@ -146,7 +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 keepglobal, ONLY : lmp + USE keepstuff, 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 00e083b301..ab1c32738b 100644 --- a/unittest/fortran/test_fortran_properties.f90 +++ b/unittest/fortran/test_fortran_properties.f90 @@ -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