add cli argument -E to set preprocessor variables

src/f77_interface.F

@@ -538,7 +538,7 @@ END SUBROUTINE f_env_rm_defaults
 !>        instead of parsing from file
 !> \param ierr will return a number different from 0 if there was an error
 !> \param work_dir ...
-!> \param initial_variables ...
+!> \param initial_variables key-value list of initial preprocessor variables
 !> \author fawzi
 !> \note
 !>      The following routines need to be synchronized wrt. adding/removing
@@ -1420,15 +1420,18 @@ END SUBROUTINE calc_force
 !>        defaults made explicit
 !> \param mpi_comm the mpi communicator (if not given it uses the default
 !>        one)
+!> \param initial_variables key-value list of initial preprocessor variables
 !> \param ierr error control, if different from 0 there was an error
 !> \author fawzi
 ! **************************************************************************************************
    SUBROUTINE check_input(input_declaration, input_file_path, output_file_path, &
-                          echo_input, mpi_comm, ierr)
+                          echo_input, mpi_comm, initial_variables, ierr)
       TYPE(section_type), POINTER                        :: input_declaration
       CHARACTER(len=*), INTENT(in)                       :: input_file_path, output_file_path
       LOGICAL, INTENT(in), OPTIONAL                      :: echo_input
       INTEGER, INTENT(in), OPTIONAL                      :: mpi_comm
+      CHARACTER(len=default_path_length), &
+         DIMENSION(:, :), INTENT(IN)                     :: initial_variables
       INTEGER, INTENT(out)                               :: ierr
 
       CHARACTER(len=*), PARAMETER :: routineN = 'check_input', routineP = moduleN//':'//routineN
@@ -1468,7 +1471,7 @@ SUBROUTINE check_input(input_declaration, input_file_path, output_file_path, &
       CALL cp_add_default_logger(logger)
       CALL cp_logger_release(logger)
 
-      input_file => read_input(input_declaration, input_file_path, initial_variables=empty_initial_variables, &
+      input_file => read_input(input_declaration, input_file_path, initial_variables=initial_variables, &
                                para_env=para_env)
       CALL check_cp2k_input(input_declaration, input_file, para_env=para_env, output_unit=unit_nr)
       IF (my_echo_input .AND. para_env%ionode) THEN

src/start/cp2k.F

@@ -67,8 +67,10 @@ PROGRAM cp2k
    CHARACTER(LEN=default_path_length)   :: input_file_name, output_file_name, &
                                            arg_att, command
    CHARACTER(LEN=default_string_length) :: dev_flag
+   CHARACTER(LEN=default_path_length), &
+      DIMENSION(:, :), ALLOCATABLE      :: initial_variables, initial_variables_tmp
    CHARACTER(LEN=:), ALLOCATABLE        :: compiler_options_string
-   INTEGER                              :: output_unit, l, i
+   INTEGER                              :: output_unit, l, i, var_set_sep, inp_var_idx
    INTEGER                              :: ierr, i_arg
    LOGICAL                              :: check, usage, echo_input, command_line_error
    LOGICAL                              :: run_it, force_run, has_input, xml, print_version, print_license, shell_mode
@@ -93,6 +95,7 @@ PROGRAM cp2k
    xml = .FALSE.
    input_file_name = "Missing input file name" ! no default
    output_file_name = "__STD_OUT__" ! by default we go to std_out
+   ALLOCATE (initial_variables(2, 1:0))
 
    ! get command and strip path
    CALL GET_COMMAND(command, status=ierr)
@@ -155,6 +158,34 @@ PROGRAM cp2k
             command_line_error = .TRUE.
             EXIT arg_loop
          ENDIF
+      CASE ("-E", "--set")
+         i_arg = i_arg + 1
+         CALL GET_COMMAND_ARGUMENT(i_arg, arg_att, status=ierr)
+         CPASSERT(ierr == 0)
+
+         var_set_sep = INDEX(arg_att, '=')
+
+         IF (var_set_sep < 2) THEN
+            WRITE (output_unit, "(/,T2,A)") "ERROR: Invalid initializer for preprocessor variable: "//TRIM(arg_att)
+            command_line_error = .TRUE.
+            EXIT arg_loop
+         ENDIF
+
+         DO inp_var_idx = 1, SIZE(initial_variables, 2)
+            ! check whether the variable was already set, in this case, overwrite
+            IF (TRIM(initial_variables(1, inp_var_idx)) == arg_att(:var_set_sep - 1)) &
+               EXIT
+         END DO
+
+         IF (inp_var_idx > SIZE(initial_variables, 2)) THEN
+            ! if the variable was never set before, extend the array
+            ALLOCATE (initial_variables_tmp(2, SIZE(initial_variables, 2) + 1))
+            initial_variables_tmp(:, 1:SIZE(initial_variables, 2)) = initial_variables
+            CALL MOVE_ALLOC(initial_variables_tmp, initial_variables)
+         ENDIF
+
+         initial_variables(1, inp_var_idx) = arg_att(:var_set_sep - 1)
+         initial_variables(2, inp_var_idx) = arg_att(var_set_sep + 1:)
       CASE ("-o")
          i_arg = i_arg + 1
          CALL GET_COMMAND_ARGUMENT(i_arg, arg_att, status=ierr)
@@ -213,22 +244,23 @@ PROGRAM cp2k
                "starts the CP2K program, see <https://www.cp2k.org/>", &
                "The easiest way is "//TRIM(command)//" <input_file>", &
                "The following options can be used:", &
-               "-i <input_file>   : provides an input file name, if it is the last", &
-               "                    argument, the -i flag is not needed", &
-               "-o <output_file>  : provides an output file name [default: screen]"
+               "-i <input_file>      : provides an input file name, if it is the last", &
+               "                       argument, the -i flag is not needed", &
+               "-o <output_file>     : provides an output file name [default: screen]"
             WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,(T3,A))") &
                "These switches skip the simulation, unless [-r|-run] is specified:", &
-               "--check, -c       : performs a syntax check of the <input_file>", &
-               "--echo, -e        : echoes the <input_file>, and make all defaults explicit", &
-               "                    The input is also checked, but only a failure is reported", &
-               "--help, -h        : writes this message", &
-               "--license         : prints the CP2K license", &
-               "--mpi-mapping     : applies a given MPI reordering to CP2K", &
-               "--run, -r         : forces a CP2K run regardless of other specified flags", &
-               "--shell, -s       : start interactive shell mode", &
-               "--version, -v     : prints the CP2K version and the revision number", &
-               "--xml             : dumps the whole CP2K input structure as a XML file", &
-               "                    xml2htm generates a HTML manual from this XML file", &
+               "--check, -c          : performs a syntax check of the <input_file>", &
+               "--echo, -e           : echoes the <input_file>, and make all defaults explicit", &
+               "                       The input is also checked, but only a failure is reported", &
+               "--help, -h           : writes this message", &
+               "--license            : prints the CP2K license", &
+               "--mpi-mapping        : applies a given MPI reordering to CP2K", &
+               "--run, -r            : forces a CP2K run regardless of other specified flags", &
+               "--shell, -s          : start interactive shell mode", &
+               "--version, -v        : prints the CP2K version and the revision number", &
+               "--xml                : dumps the whole CP2K input structure as a XML file", &
+               "                       xml2htm generates a HTML manual from this XML file", &
+               "--set, -E name=value : set the initial value of a preprocessor value", &
                ""
          END IF
       END IF
@@ -273,7 +305,7 @@ PROGRAM cp2k
 
          IF (check) THEN
             CALL check_input(input_declaration, input_file_name, output_file_name, &
-                             echo_input=echo_input, ierr=ierr)
+                             echo_input=echo_input, ierr=ierr, initial_variables=initial_variables)
             IF (default_para_env%ionode) THEN
                IF (ierr == 0) THEN
                   IF (.NOT. echo_input) THEN
@@ -293,7 +325,7 @@ PROGRAM cp2k
          ENDIF
 
          IF (run_it .OR. force_run) THEN
-            CALL run_input(input_declaration, input_file_name, output_file_name)
+            CALL run_input(input_declaration, input_file_name, output_file_name, initial_variables)
          END IF
 
          CALL section_release(input_declaration)
@@ -304,6 +336,7 @@ PROGRAM cp2k
 
    ! and the final cleanup
    CALL finalize_cp2k(finalize_mpi=.TRUE., ierr=ierr)
+   DEALLOCATE (initial_variables)
    CPASSERT(ierr == 0)
 
 END PROGRAM

src/start/cp2k_runs.F

@@ -85,8 +85,7 @@ MODULE cp2k_runs
    USE input_cp2k,                      ONLY: create_cp2k_root_section
    USE input_cp2k_check,                ONLY: check_cp2k_input
    USE input_cp2k_global,               ONLY: create_global_section
-   USE input_cp2k_read,                 ONLY: empty_initial_variables,&
-                                              read_input
+   USE input_cp2k_read,                 ONLY: read_input
    USE input_keyword_types,             ONLY: keyword_release
    USE input_parsing,                   ONLY: section_vals_parse
    USE input_section_types,             ONLY: &
@@ -152,6 +151,7 @@ MODULE cp2k_runs
 !> \param input_file_name name of the file to be opened for input
 !> \param output_unit unit to which output should be written
 !> \param mpi_comm ...
+!> \param initial_variables key-value list of initial preprocessor variables
 !> \author Joost VandeVondele
 !> \note
 !>      para_env should be a valid communicator
@@ -168,10 +168,12 @@ MODULE cp2k_runs
 !>      able to run simultaneously / multithreaded / sequential / parallel / ...
 !>      and able to fail safe
 ! **************************************************************************************************
-   RECURSIVE SUBROUTINE cp2k_run(input_declaration, input_file_name, output_unit, mpi_comm)
+   RECURSIVE SUBROUTINE cp2k_run(input_declaration, input_file_name, output_unit, mpi_comm, initial_variables)
       TYPE(section_type), POINTER                        :: input_declaration
       CHARACTER(LEN=*), INTENT(IN)                       :: input_file_name
       INTEGER, INTENT(IN)                                :: output_unit, mpi_comm
+      CHARACTER(len=default_path_length), &
+         DIMENSION(:, :), INTENT(IN)                     :: initial_variables
 
       CHARACTER(LEN=*), PARAMETER :: routineN = 'cp2k_run', routineP = moduleN//':'//routineN
 
@@ -209,7 +211,7 @@ RECURSIVE SUBROUTINE cp2k_run(input_declaration, input_file_name, output_unit, m
       CALL cite_reference(Hutter2014)
 
       ! parse the input
-      input_file => read_input(input_declaration, input_file_name, initial_variables=empty_initial_variables, &
+      input_file => read_input(input_declaration, input_file_name, initial_variables=initial_variables, &
                                para_env=para_env)
 
       CALL mp_sync(para_env%group)
@@ -265,7 +267,7 @@ RECURSIVE SUBROUTINE cp2k_run(input_declaration, input_file_name, output_unit, m
          CALL cp_sirius_finalize()
          CALL pw_cuda_finalize()
          CALL pw_fpga_finalize()
-         CALL farming_run(input_declaration, root_section, para_env)
+         CALL farming_run(input_declaration, root_section, para_env, initial_variables)
          CALL cp_sirius_init()
          CALL dbcsr_init_lib(mpi_comm, io_unit=output_unit)
          CALL pw_cuda_init()
@@ -435,15 +437,17 @@ END SUBROUTINE cp2k_run
 !> \param input_declaration ...
 !> \param root_section ...
 !> \param para_env ...
+!> \param initial_variables ...
 !> \author Joost VandeVondele
 !> \note
 !>      needs to be part of this module as the cp2k_run -> farming_run -> cp2k_run
 !>      calling style creates a hard circular dependency
 ! **************************************************************************************************
-   RECURSIVE SUBROUTINE farming_run(input_declaration, root_section, para_env)
+   RECURSIVE SUBROUTINE farming_run(input_declaration, root_section, para_env, initial_variables)
       TYPE(section_type), POINTER              :: input_declaration
       TYPE(section_vals_type), POINTER         :: root_section
       TYPE(cp_para_env_type), POINTER          :: para_env
+      CHARACTER(len=default_path_length), DIMENSION(:, :), INTENT(IN) :: initial_variables
 
       CHARACTER(len=*), PARAMETER :: routineN = 'farming_run', &
                                      routineP = moduleN//':'//routineN
@@ -835,7 +839,7 @@ RECURSIVE SUBROUTINE execute_job(i)
             new_output_unit = -1
          ENDIF
 
-         CALL cp2k_run(input_declaration, TRIM(farming_env%Job(i)%input), new_output_unit, new_group)
+         CALL cp2k_run(input_declaration, TRIM(farming_env%Job(i)%input), new_output_unit, new_group, initial_variables)
 
          IF (new_rank == 0) CALL close_file(unit_number=new_output_unit)
 
@@ -928,15 +932,18 @@ END SUBROUTINE write_xml_file
 !> \param input_file_path the path of the input file
 !> \param output_file_path path of the output file (to which it is appended)
 !>        if it is "__STD_OUT__" the default_output_unit is used
+!> \param initial_variables key-value list of initial preprocessor variables
 !> \param mpi_comm the mpi communicator to be used for this environment
 !>        it will not be freed
 !> \author fawzi
 !> \note
 !>      moved here because of circular dependencies
 ! **************************************************************************************************
-   SUBROUTINE run_input(input_declaration, input_file_path, output_file_path, mpi_comm)
+   SUBROUTINE run_input(input_declaration, input_file_path, output_file_path, initial_variables, mpi_comm)
       TYPE(section_type), POINTER                        :: input_declaration
       CHARACTER(len=*), INTENT(in)                       :: input_file_path, output_file_path
+      CHARACTER(len=default_path_length), &
+         DIMENSION(:, :), INTENT(IN)                     :: initial_variables
       INTEGER, INTENT(in), OPTIONAL                      :: mpi_comm
 
       CHARACTER(len=*), PARAMETER :: routineN = 'run_input', routineP = moduleN//':'//routineN
@@ -962,7 +969,7 @@ SUBROUTINE run_input(input_declaration, input_file_path, output_file_path, mpi_c
       ELSE
          unit_nr = -1
       END IF
-      CALL cp2k_run(input_declaration, input_file_path, unit_nr, para_env%group)
+      CALL cp2k_run(input_declaration, input_file_path, unit_nr, para_env%group, initial_variables)
       CALL cp_para_env_release(para_env) !XXXXXXXXXXXX uninitiliased error
    END SUBROUTINE run_input
 

src/start/cp2k_shell.F

@@ -49,6 +49,7 @@ MODULE cp2k_shell
         calc_energy_force, calc_force, create_force_env, destroy_force_env, get_cell, get_energy, &
         get_force, get_natom, get_pos, get_stress_tensor, set_cell, set_pos
    USE input_constants,                 ONLY: id_development_version
+   USE input_cp2k_read,                 ONLY: empty_initial_variables
    USE input_section_types,             ONLY: section_type
    USE kinds,                           ONLY: default_path_length,&
                                               default_string_length,&
@@ -844,7 +845,7 @@ SUBROUTINE run_command(shell, input_declaration, arg1, arg2)
 
       IF (.NOT. my_assert(LEN_TRIM(arg1) > 0, "input-file argument missing", shell)) RETURN
       IF (.NOT. my_assert(LEN_TRIM(arg2) > 0, "input-file argument missing", shell)) RETURN
-      CALL run_input(input_declaration, arg1, arg2)
+      CALL run_input(input_declaration, arg1, arg2, empty_initial_variables)
    END SUBROUTINE run_command
 
 ! **************************************************************************************************

src/start/libcp2k.F

@@ -32,6 +32,7 @@ MODULE libcp2k
    USE force_env_types,                 ONLY: force_env_get,&
                                               use_qs_force
    USE input_cp2k,                      ONLY: create_cp2k_root_section
+   USE input_cp2k_read,                 ONLY: empty_initial_variables
    USE input_section_types,             ONLY: section_release,&
                                               section_type
    USE kinds,                           ONLY: default_path_length,&
@@ -355,7 +356,7 @@ SUBROUTINE cp2k_run_input(input_file_path, output_file_path) BIND(C)
 
       NULLIFY (input_declaration)
       CALL create_cp2k_root_section(input_declaration)
-      CALL run_input(input_declaration, ifp, ofp)
+      CALL run_input(input_declaration, ifp, ofp, empty_initial_variables)
       CALL section_release(input_declaration)
    END SUBROUTINE cp2k_run_input
 
@@ -378,7 +379,7 @@ SUBROUTINE cp2k_run_input_comm(input_file_path, output_file_path, mpi_comm) BIND
 
       NULLIFY (input_declaration)
       CALL create_cp2k_root_section(input_declaration)
-      CALL run_input(input_declaration, ifp, ofp, mpi_comm)
+      CALL run_input(input_declaration, ifp, ofp, empty_initial_variables, mpi_comm)
       CALL section_release(input_declaration)
    END SUBROUTINE cp2k_run_input_comm