cp_output_handling_openpmd.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief routines to handle the output, The idea is to remove the
!>      decision of wheter to output and what to output from the code
!>      that does the output, and centralize it here.
!> \note
!>      These were originally together with the log handling routines,
!>      but have been spawned off. Some dependencies are still there,
!>      and some of the comments about log handling also applies to output
!>      handling: @see cp_log_handling
! **************************************************************************************************
MODULE cp_output_handling_openpmd
 
   USE cp_output_handling, only: cp_print_key_should_output, cp_p_file
   USE cp_files, ONLY: close_file, &
                       open_file
   USE cp_iter_types, ONLY: cp_iteration_info_release, &
                            cp_iteration_info_retain, &
                            cp_iteration_info_type, &
                            each_desc_labels, &
                            each_possible_labels
   USE cp_log_handling, ONLY: cp_logger_generate_filename, &
                              cp_logger_get_default_unit_nr, &
                              cp_logger_get_unit_nr, &
                              cp_logger_type, &
                              cp_to_string
   USE input_keyword_types, ONLY: keyword_create, &
                                  keyword_release, &
                                  keyword_type
   USE input_section_types, ONLY: section_add_keyword, &
                                  section_add_subsection, &
                                  section_create, &
                                  section_release, &
                                  section_type, &
                                  section_vals_get_subs_vals, &
                                  section_vals_type, &
                                  section_vals_val_get
   USE kinds, ONLY: default_path_length, &
                    default_string_length, &
                    dp
   USE machine, ONLY: m_mov
   USE memory_utilities, ONLY: reallocate
   USE message_passing, ONLY: mp_file_delete, &
                              mp_file_get_amode, &
                              mp_file_type
#ifdef __OPENPMD
   USE physcon, ONLY: seconds
   USE cp2k_info, ONLY: cp2k_version
   USE openpmd_api, ONLY: &
      openpmd_access_create, &
      openpmd_attributable_type, openpmd_iteration_type, openpmd_mesh_type, &
      openpmd_particle_species_type, &
      openpmd_record_type, &
      openpmd_series_create, openpmd_series_type, &
      openpmd_type_int, openpmd_json_merge, openpmd_get_default_extension
#endif
   USE string_utilities, ONLY: compress, &
                               s2a
#include "../base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
   LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_output_handling_openpmd'
   PUBLIC :: cp_openpmd_print_key_unit_nr, cp_openpmd_print_key_finished_output
   PUBLIC :: cp_openpmd_get_value_unit_nr, cp_openpmd_per_call_value_type
   PUBLIC :: cp_openpmd_output_finalize
   PUBLIC :: cp_openpmd_get_default_extension
   PUBLIC :: cp_openpmd_close_iterations
 
#ifdef __OPENPMD
   TYPE :: cp_openpmd_per_call_value_type
      TYPE(openpmd_series_type)             :: series = openpmd_series_type()
      TYPE(openpmd_iteration_type)          :: iteration = openpmd_iteration_type()
      ! TYPE(openpmd_mesh_type)             :: mesh             = openpmd_mesh_type()
      ! TYPE(openpmd_particle_species_type) :: particle_species = openpmd_particle_species_type()
      CHARACTER(len=default_string_length)  :: name_prefix = "" ! e.g. 'WFN_00008_1'
      REAL(kind=dp), DIMENSION(7)           :: unit_dimension = [0, 0, 0, 0, 0, 0, 0]
      REAL(kind=dp)                         :: unit_si = 1
   END TYPE cp_openpmd_per_call_value_type
 
   TYPE :: cp_openpmd_per_call_type
      INTEGER :: key = -1 ! unit_nr
      TYPE(cp_openpmd_per_call_value_type) :: value = cp_openpmd_per_call_value_type()
   END TYPE cp_openpmd_per_call_type
 
   TYPE :: cp_current_iteration_counter_type
      INTEGER :: flat_iteration = 0
      INTEGER, ALLOCATABLE :: complex_iteration(:)
      INTEGER :: complex_iteration_depth = 0
   END TYPE cp_current_iteration_counter_type
 
   TYPE :: cp_openpmd_per_callsite_value_type
      ! openPMD output Series.
      TYPE(openpmd_series_type) :: output_series = openpmd_series_type()
      ! Information on the last Iteration that was written to, including
      ! CP2Ks complex Iteration number and its associated contiguous scalar
      ! openPMD Iteration number.
      TYPE(cp_current_iteration_counter_type) :: iteration_counter = cp_current_iteration_counter_type()
   END TYPE cp_openpmd_per_callsite_value_type
 
   TYPE :: cp_openpmd_per_callsite_type
      CHARACTER(len=default_string_length) :: key = "" ! openpmd_basename
      TYPE(cp_openpmd_per_callsite_value_type) :: value = cp_openpmd_per_callsite_value_type()
   END TYPE cp_openpmd_per_callsite_type
 
   !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   ! Begin data members for openPMD output. !
   !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
   ! Map that associates opened unit numbers with their associated openPMD content.
   ! Since CP2K logically opens a new file for every single dataset, multiple
   ! unit numbers may point to the same openPMD Series.
   TYPE(cp_openpmd_per_call_type), ALLOCATABLE :: cp_openpmd_per_call(:)
   INTEGER :: cp_num_openpmd_per_call = 0
   INTEGER :: cp_capacity_openpmd_per_call = 0
 
   ! Map that associates callsites from which functions of this module may be invoked
   ! to their associated openPMD content.
   ! This stores the actual output Series (which stays open across calls from the
   ! same callsite) and the Iteration counter (which associates complex CP2k
   ! Iterations with flattened scalar Iteration indexes in the openPMD output).
   TYPE(cp_openpmd_per_callsite_type), ALLOCATABLE, TARGET :: cp_openpmd_per_callsite(:)
   INTEGER :: cp_num_openpmd_per_callsite = 0
   INTEGER :: cp_capacity_openpmd_per_callsite = 0
 
   ! This is currently hardcoded, reallocation in case of greater needed map sizes
   ! is not (yet) supported. However, the maps should normally not grow to large
   ! sizes:
   !
   ! * cp_openpmd_per_call will normally contain one single element, since a
   !   (virtual) file is opened, written and then closed.
   !   The output routines normally do not contain interleaved open-write-close
   !   logic.
   ! * cp_openpmd_per_callsite will normally contain a handful of elements,
   !   equal to the number of output modules activated in the input file
   !   (and in openPMD: equal to the number of output Series).
   !   There are not 100 of them.
   INTEGER, PARAMETER :: cp_allocation_size = 100
   ! Some default settings. May be overwritten / extended by specifying a JSON/TOML
   ! config in the input file.
   CHARACTER(len=*), PARAMETER :: cp_default_backend_config = &
                                  "[hdf5]"//new_line('a')// &
                                  "# will be overridden by particle flushes"//new_line('a')// &
                                  "independent_stores = false"//new_line('a')// &
                                  "dont_warn_unused_keys = ['independent_stores']"//new_line('a')// &
                                  ""//new_line('a')// &
                                  "[adios2]"//new_line('a')// &
                                  "# discard any attributes written on ranks other than 0"//new_line('a')// &
                                  "attribute_writing_ranks = 0"//new_line('a')// &
                                  "[adios2.engine]"//new_line('a')// &
                                  "# CP2K generally has many small IO operations, "//new_line('a')// &
                                  "# so stage IO memory to the buffer first and then "//new_line('a')// &
                                  "# run it all at once, instead of writing to disk directly."//new_line('a')// &
                                  "# Save memory by specifying 'disk' here instead."//new_line('a')// &
                                  "# TODO: In future, maybe implement some input variable"//new_line('a')// &
                                  "#       to specify intervals at which to flush to disk."//new_line('a')// &
                                  "preferred_flush_target = 'buffer'"//new_line('a')
#ifndef _WIN32
   CHARACTER(len=*), PARAMETER :: cp_default_backend_config_non_windows = &
                                  "# Raise the BufferChunkSize to the maximum (2GB), since large operations"//new_line('a')// &
                                  "# improve IO performance and the allocation overhead only cuts into"//new_line('a')// &
                                  "# virtual memory (except on Windows, hence do not do that there)"//new_line('a')// &
                                  "[adios2.engine.parameters]"//new_line('a')// &
                                  "BufferChunkSize = 2147381248"//new_line('a')
#endif
 
   !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   ! End data members for openPMD output. !
   !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
#else ! defined(__OPENPMD)
 
   TYPE :: cp_openpmd_per_call_value_type
      ! nothing there
   END TYPE cp_openpmd_per_call_value_type
 
#endif
 
CONTAINS
 
#ifdef __OPENPMD
   ! Helper functions for interacting with the two maps declared above.
 
 
      ! TODO No reallocation support for now, change cp_allocation_size if larger sizes needed.
 
      ! **************************************************************************************************
      !> \brief ...
      !> \param key ...
      !> \param value ...
      ! **************************************************************************************************
      FUNCTION cp_openpmd_add_unit_nr (key, value) RESULT(index)
         INTEGER, INTENT(in)                           :: key
         TYPE(cp_openpmd_per_call_value_type), INTENT(in)                   :: value
         INTEGER                                            :: index
 
         LOGICAL                                            :: check_capacity
         INTEGER                                            :: i
 
         ! Check if the key already exists
         DO i = 1, cp_num_openpmd_per_call
            IF (cp_openpmd_per_call(i)%key == key) THEN
               cp_openpmd_per_call(i)%value = value
               index = i
               RETURN
            END IF
         END DO
 
         IF (cp_capacity_openpmd_per_call == 0) THEN
            ALLOCATE (cp_openpmd_per_call(cp_allocation_size))
            cp_capacity_openpmd_per_call = cp_allocation_size
         END IF
 
         ! No idea how to do reallocations, so for now just assert that they're not needed
         check_capacity = cp_num_openpmd_per_call < cp_capacity_openpmd_per_call
         cpassert(check_capacity)
 
         ! Add a new entry
         cp_num_openpmd_per_call = cp_num_openpmd_per_call+1
         cp_openpmd_per_call(cp_num_openpmd_per_call)%key = key
         cp_openpmd_per_call(cp_num_openpmd_per_call)%value = value
         index = cp_num_openpmd_per_call
      END FUNCTION cp_openpmd_add_unit_nr
 
      ! **************************************************************************************************
      !> \brief ...
      !> \param key ...
      !> \return ...
      ! **************************************************************************************************
      FUNCTION cp_openpmd_get_index_unit_nr (key) RESULT(index)
         INTEGER, INTENT(in)                           :: key
         INTEGER                                            :: index
 
         INTEGER                                            :: i
 
         index = -1
 
         DO i = 1, cp_num_openpmd_per_call
            IF (cp_openpmd_per_call(i)%key == key) THEN
               index = i
               RETURN
            END IF
         END DO
      END FUNCTION cp_openpmd_get_index_unit_nr
 
      FUNCTION cp_openpmd_get_value_unit_nr (key) RESULT(value)
         INTEGER, INTENT(in)                           :: key
         TYPE(cp_openpmd_per_call_value_type)                               :: value
 
         INTEGER                                            :: i
 
         i = cp_openpmd_get_index_unit_nr(key)
         IF (i == -1) RETURN
 
         value = cp_openpmd_per_call(i)%value
      END FUNCTION cp_openpmd_get_value_unit_nr
 
      ! **************************************************************************************************
      !> \brief ...
      !> \param key ...
      !> \return ...
      ! **************************************************************************************************
      FUNCTION cp_openpmd_remove_unit_nr (key) RESULT(was_found)
         INTEGER, INTENT(in)                           :: key
         LOGICAL                                            :: was_found
 
         INTEGER                                            :: i
 
         was_found = .false.
 
         DO i = 1, cp_num_openpmd_per_call
            IF (cp_openpmd_per_call(i)%key == key) THEN
               was_found = .true.
               IF (i /= cp_num_openpmd_per_call) THEN
                  ! Swap last element to now freed place
                  cp_openpmd_per_call(i) = cp_openpmd_per_call(cp_num_openpmd_per_call)
               END IF
 
               cp_num_openpmd_per_call = cp_num_openpmd_per_call-1
               IF (cp_num_openpmd_per_call == 0) THEN
                  DEALLOCATE (cp_openpmd_per_call)
                  cp_capacity_openpmd_per_call = 0
               END IF
               RETURN
            END IF
         END DO
      END FUNCTION cp_openpmd_remove_unit_nr
 
 
      ! TODO No reallocation support for now, change cp_allocation_size if larger sizes needed.
 
      ! **************************************************************************************************
      !> \brief ...
      !> \param key ...
      !> \param value ...
      ! **************************************************************************************************
      FUNCTION cp_openpmd_add_filedata (key, value) RESULT(index)
         CHARACTER(len=default_string_length), INTENT(in)                           :: key
         TYPE(cp_openpmd_per_callsite_value_type), INTENT(in)                   :: value
         INTEGER                                            :: index
 
         LOGICAL                                            :: check_capacity
         INTEGER                                            :: i
 
         ! Check if the key already exists
         DO i = 1, cp_num_openpmd_per_callsite
            IF (cp_openpmd_per_callsite(i)%key == key) THEN
               cp_openpmd_per_callsite(i)%value = value
               index = i
               RETURN
            END IF
         END DO
 
         IF (cp_capacity_openpmd_per_callsite == 0) THEN
            ALLOCATE (cp_openpmd_per_callsite(cp_allocation_size))
            cp_capacity_openpmd_per_callsite = cp_allocation_size
         END IF
 
         ! No idea how to do reallocations, so for now just assert that they're not needed
         check_capacity = cp_num_openpmd_per_callsite < cp_capacity_openpmd_per_callsite
         cpassert(check_capacity)
 
         ! Add a new entry
         cp_num_openpmd_per_callsite = cp_num_openpmd_per_callsite+1
         cp_openpmd_per_callsite(cp_num_openpmd_per_callsite)%key = key
         cp_openpmd_per_callsite(cp_num_openpmd_per_callsite)%value = value
         index = cp_num_openpmd_per_callsite
      END FUNCTION cp_openpmd_add_filedata
 
      ! **************************************************************************************************
      !> \brief ...
      !> \param key ...
      !> \return ...
      ! **************************************************************************************************
      FUNCTION cp_openpmd_get_index_filedata (key) RESULT(index)
         CHARACTER(len=default_string_length), INTENT(in)                           :: key
         INTEGER                                            :: index
 
         INTEGER                                            :: i
 
         index = -1
 
         DO i = 1, cp_num_openpmd_per_callsite
            IF (cp_openpmd_per_callsite(i)%key == key) THEN
               index = i
               RETURN
            END IF
         END DO
      END FUNCTION cp_openpmd_get_index_filedata
 
      FUNCTION cp_openpmd_get_value_filedata (key) RESULT(value)
         CHARACTER(len=default_string_length), INTENT(in)                           :: key
         TYPE(cp_openpmd_per_callsite_value_type)                               :: value
 
         INTEGER                                            :: i
 
         i = cp_openpmd_get_index_filedata(key)
         IF (i == -1) RETURN
 
         value = cp_openpmd_per_callsite(i)%value
      END FUNCTION cp_openpmd_get_value_filedata
 
      ! **************************************************************************************************
      !> \brief ...
      !> \param key ...
      !> \return ...
      ! **************************************************************************************************
      FUNCTION cp_openpmd_remove_filedata (key) RESULT(was_found)
         CHARACTER(len=default_string_length), INTENT(in)                           :: key
         LOGICAL                                            :: was_found
 
         INTEGER                                            :: i
 
         was_found = .false.
 
         DO i = 1, cp_num_openpmd_per_callsite
            IF (cp_openpmd_per_callsite(i)%key == key) THEN
               was_found = .true.
               IF (i /= cp_num_openpmd_per_callsite) THEN
                  ! Swap last element to now freed place
                  cp_openpmd_per_callsite(i) = cp_openpmd_per_callsite(cp_num_openpmd_per_callsite)
               END IF
 
               cp_num_openpmd_per_callsite = cp_num_openpmd_per_callsite-1
               IF (cp_num_openpmd_per_callsite == 0) THEN
                  DEALLOCATE (cp_openpmd_per_callsite)
                  cp_capacity_openpmd_per_callsite = 0
               END IF
               RETURN
            END IF
         END DO
      END FUNCTION cp_openpmd_remove_filedata
 
 
! **************************************************************************************************
!> \brief Simplified version of cp_print_key_generate_filename. Since an openPMD Series encompasses
!         multiple datasets that would be separate outputs in e.g. .cube files, this needs not
!         consider dataset names for creation of a filename.
!> \param logger ...
!> \param print_key ...
!> \param openpmd_basename ...
!> \param extension ...
!> \param my_local ...
!> \return ...
! **************************************************************************************************
   FUNCTION cp_print_key_generate_openpmd_filename(logger, print_key, openpmd_basename, extension) RESULT(filename)
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(section_vals_type), POINTER                   :: print_key
      CHARACTER(len=*), INTENT(IN)                       :: openpmd_basename, extension
      CHARACTER(len=default_path_length)                 :: filename
 
      CHARACTER(len=default_path_length)                 :: outName, outPath, root
      INTEGER                                            :: my_ind1, my_ind2
      LOGICAL                                            :: has_root
 
      CALL section_vals_val_get(print_key, "FILENAME", c_val=outpath)
      IF (outpath(1:1) == '=') THEN
         cpassert(len(outpath) - 1 <= len(filename))
         filename = outpath(2:)
         RETURN
      END IF
      IF (outpath == "__STD_OUT__") outpath = ""
      outname = trim(outpath)
      has_root = .false.
      my_ind1 = index(outpath, "/")
      my_ind2 = len_trim(outpath)
      IF (my_ind1 /= 0) THEN
         has_root = .true.
         DO WHILE (index(outpath(my_ind1 + 1:my_ind2), "/") /= 0)
            my_ind1 = index(outpath(my_ind1 + 1:my_ind2), "/") + my_ind1
         END DO
         IF (my_ind1 == my_ind2) THEN
            outname = ""
         ELSE
            outname = outpath(my_ind1 + 1:my_ind2)
         END IF
      END IF
 
      IF (.NOT. has_root) THEN
         root = trim(logger%iter_info%project_name)
      ELSE IF (outname == "") THEN
         root = outpath(1:my_ind1)//trim(logger%iter_info%project_name)
      ELSE
         root = outpath(1:my_ind1)
      END IF
 
      filename = adjustl(trim(root)//"_"//trim(openpmd_basename)//trim(extension))
 
   END FUNCTION cp_print_key_generate_openpmd_filename
 
! **************************************************************************************************
!> \brief CP2K Iteration numbers are n-dimensional while openPMD Iteration numbers are scalars.
!         This checks if the Iteration number has changed from the previous call (stored in
!         openpmd_file%iteration_counter) and updates it if needed.
!> \param logger ...
!> \return ...
! **************************************************************************************************
   FUNCTION cp_advance_iteration_number(logger, openpmd_file) RESULT(did_advance_iteration)
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(cp_openpmd_per_callsite_value_type)           :: openpmd_file
      LOGICAL                                            :: did_advance_iteration
 
      INTEGER                                            :: len
 
 
      did_advance_iteration = .false.
      len = SIZE(logger%iter_info%iteration)
      IF (len /= openpmd_file%iteration_counter%complex_iteration_depth) THEN
         did_advance_iteration = .true.
         openpmd_file%iteration_counter%complex_iteration_depth = len
         ALLOCATE (openpmd_file%iteration_counter%complex_iteration(len))
      ELSE
         did_advance_iteration &
            = any(openpmd_file%iteration_counter%complex_iteration(1:len) &
                  /= logger%iter_info%iteration(1:len))
      END IF
 
      IF (.NOT. did_advance_iteration) RETURN
 
      openpmd_file%iteration_counter%flat_iteration = openpmd_file%iteration_counter%flat_iteration + 1
      openpmd_file%iteration_counter%complex_iteration(1:len) &
         = logger%iter_info%iteration(1:len)
 
   END FUNCTION cp_advance_iteration_number
 
! **************************************************************************************************
!> \brief CP2K deals with output handles in terms of unit numbers.
!         The openPMD output logic does not change this association.
!         For this, we need to emulate unit numbers as (1) they are not native to openPMD and
!         (2) a single openPMD Series might contain multiple datasets treated logically by CP2K
!         as distinct outputs. As a result, a single unit number is resolved by the openPMD logic
!         to the values represented by the cp_openpmd_per_call_value_type struct,
!         containing the output Series and the referred datasets therein (Iteration number,
!         name prefix for meshes and particles, referred output Series ...).
!> \param series ...
!> \param middle_name ...
!> \param logger ...
!> \param sim_time Current simulation time in atomic units (used for timeOffset)
!> \return ...
! **************************************************************************************************
   FUNCTION cp_openpmd_create_unit_nr_entry( &
      openpmd_file_index, &
      middle_name, &
      logger, &
      openpmd_unit_dimension, &
      openpmd_unit_si, &
      sim_time) RESULT(res)
      INTEGER                                            :: openpmd_file_index
      CHARACTER(len=*), INTENT(IN)                       :: middle_name
      TYPE(cp_logger_type), POINTER                      :: logger
      REAL(kind=dp), DIMENSION(7), OPTIONAL, INTENT(IN)  :: openpmd_unit_dimension
      REAL(kind=dp), OPTIONAL, INTENT(IN)                :: openpmd_unit_si
      REAL(kind=dp), OPTIONAL, INTENT(IN)                :: sim_time
      TYPE(cp_openpmd_per_call_value_type)               :: res
 
      LOGICAL                                            :: opened_new_iteration
      TYPE(openpmd_attributable_type)                    :: attr
      TYPE(cp_openpmd_per_callsite_value_type), POINTER  :: opmd
 
      opened_new_iteration = .false.
 
      opmd => cp_openpmd_per_callsite(openpmd_file_index)%value
 
      res%series = opmd%output_series
 
      opened_new_iteration = cp_advance_iteration_number(logger, opmd)
 
      res%iteration = opmd%output_series%write_iteration(opmd%iteration_counter%flat_iteration)
      CALL res%iteration%set_time_unit_SI(seconds)
      res%name_prefix = trim(middle_name)
 
      IF (opened_new_iteration) THEN
 
         IF (PRESENT(sim_time)) THEN
            CALL res%iteration%set_time(sim_time)
         END IF
 
         IF (PRESENT(openpmd_unit_dimension)) THEN
            res%unit_dimension = openpmd_unit_dimension
         END IF
 
         IF (PRESENT(openpmd_unit_si)) THEN
            res%unit_si = openpmd_unit_si
         END IF
 
         attr = res%iteration%as_attributable()
         CALL attr%set_attribute_vec_int( &
            "ndim_iteration_index", &
            opmd%iteration_counter%complex_iteration)
      END IF
   END FUNCTION cp_openpmd_create_unit_nr_entry
 
! **************************************************************************************************
!> \brief Check if there is already an output Series created for the callsite identified
!         by openpmd_basename. If so, then return it (by index), otherwise open the Series now
!         and return the index then.
   FUNCTION cp_openpmd_get_openpmd_file_entry(openpmd_basename, filename, openpmd_config, logger, use_mpi) RESULT(file_index)
      CHARACTER(len=*), INTENT(IN)             :: openpmd_basename, filename, openpmd_config
      TYPE(cp_logger_type), POINTER            :: logger
      LOGICAL                                  :: use_mpi
      INTEGER                                  :: file_index
      CHARACTER(:), ALLOCATABLE                :: merged_config
 
      CHARACTER(len=default_string_length)     :: basename_copied
      TYPE(cp_openpmd_per_callsite_value_type) :: emplace_new
 
      INTEGER                                  :: handle
      TYPE(cp_openpmd_per_callsite_value_type) :: series_data
      TYPE(openpmd_iteration_type)             :: iteration
      INTEGER                                  :: i
 
      basename_copied = ' '
      basename_copied(1:len_trim(openpmd_basename)) = trim(openpmd_basename)
 
      file_index = cp_openpmd_get_index_filedata(basename_copied)
 
      CALL timeset('openpmd_close_iterations', handle)
      DO i = 1, cp_num_openpmd_per_callsite
         IF (i /= file_index) THEN
            series_data = cp_openpmd_per_callsite(i)%value
            iteration = series_data%output_series%get_iteration( &
                        series_data%iteration_counter%flat_iteration)
            IF (.NOT. iteration%closed()) THEN
               CALL iteration%close()
            END IF
         END IF
      END DO
      CALL timestop(handle)
 
      IF (file_index /= -1) RETURN
 
#ifndef _WIN32
      merged_config = openpmd_json_merge(cp_default_backend_config, cp_default_backend_config_non_windows)
#else
      merged_config = cp_default_backend_config
#endif
      IF (use_mpi) THEN
         merged_config = openpmd_json_merge(merged_config, openpmd_config, logger%para_env)
         emplace_new%output_series = openpmd_series_create( &
                                     filename, openpmd_access_create, logger%para_env, merged_config)
      ELSE
         merged_config = openpmd_json_merge(merged_config, openpmd_config)
         emplace_new%output_series = openpmd_series_create( &
                                     filename, openpmd_access_create, config=merged_config)
      END IF
 
      CALL emplace_new%output_series%set_software("CP2K", cp2k_version)
 
      DEALLOCATE (merged_config)
      file_index = cp_openpmd_add_filedata(basename_copied, emplace_new)
   END FUNCTION cp_openpmd_get_openpmd_file_entry
 
#else ! defined(__OPENPMD)
 
   FUNCTION cp_openpmd_get_value_unit_nr(key) RESULT(value)
      INTEGER, INTENT(in)                           :: key
      TYPE(cp_openpmd_per_call_value_type)                               :: value
 
      mark_used(key)
      mark_used(value)
      cpabort("CP2K compiled without the openPMD-api")
 
   END FUNCTION cp_openpmd_get_value_unit_nr
 
#endif
 
! **************************************************************************************************
!> \brief Close all outputs.
! **************************************************************************************************
   SUBROUTINE cp_openpmd_output_finalize()
#ifdef __OPENPMD
      INTEGER :: i
      DO i = 1, cp_num_openpmd_per_callsite
         DEALLOCATE (cp_openpmd_per_callsite(i)%value%iteration_counter%complex_iteration)
         CALL cp_openpmd_per_callsite(i)%value%output_series%close()
      END DO
      IF (ALLOCATED(cp_openpmd_per_callsite)) THEN
         DEALLOCATE (cp_openpmd_per_callsite)
      END IF
      cp_num_openpmd_per_callsite = 0
#endif
   END SUBROUTINE cp_openpmd_output_finalize
 
! **************************************************************************************************
!> \brief ...
!> \param logger ...
!> \param basis_section ...
!> \param print_key_path ...
!> \param extension ...
!> \param middle_name ...
!> \param local ...
!> \param log_filename ...
!> \param ignore_should_output ...
!> \param do_backup ...
!> \param is_new_file true if this rank created a new (or rewound) file, false otherwise
!> \param mpi_io True if the file should be opened in parallel on all processors belonging to
!>               the communicator group. Automatically disabled if the file form or access mode
!>               is unsuitable for MPI IO. Return value indicates whether MPI was actually used
!>               and therefore the flag must also be passed to the file closing directive.
!> \param fout   Name of the actual file where the output will be written. Needed mainly for MPI IO
!>               because inquiring the filename from the MPI filehandle does not work across
!>               all MPI libraries.
!> \param openpmd_basename Used to associate an identifier to each callsite of this module
!> \param use_openpmd ...
!> \param sim_time Current simulation time in atomic units (used for timeOffset)
!> \return ...
! **************************************************************************************************
   FUNCTION cp_openpmd_print_key_unit_nr( &
      logger, &
      basis_section, &
      print_key_path, &
      middle_name, &
      ignore_should_output, &
      mpi_io, &
      fout, &
      openpmd_basename, &
      openpmd_unit_dimension, &
      openpmd_unit_si, &
      sim_time) RESULT(res)
 
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(section_vals_type), INTENT(IN)                :: basis_section
      CHARACTER(len=*), INTENT(IN), OPTIONAL             :: print_key_path
      CHARACTER(len=*), INTENT(IN), OPTIONAL             :: middle_name
      LOGICAL, INTENT(IN), OPTIONAL                      :: ignore_should_output
      LOGICAL, INTENT(INOUT), OPTIONAL                   :: mpi_io
      CHARACTER(len=default_path_length), INTENT(OUT), &
         OPTIONAL                                        :: fout
      CHARACTER(len=*), INTENT(IN), OPTIONAL             :: openpmd_basename
      REAL(kind=dp), DIMENSION(7), OPTIONAL, INTENT(IN)  :: openpmd_unit_dimension
      REAL(kind=dp), OPTIONAL, INTENT(IN)                :: openpmd_unit_si
      REAL(kind=dp), OPTIONAL, INTENT(IN)                :: sim_time
      INTEGER                                            :: res
 
#ifdef __OPENPMD
 
      CHARACTER(len=default_path_length)                 :: filename
 
      CHARACTER(len=default_string_length)               :: openpmd_config, outpath, file_extension
      LOGICAL                                            :: found, &
                                                            my_mpi_io, &
                                                            my_should_output, &
                                                            replace
      INTEGER                                            :: openpmd_file_index, openpmd_call_index
      TYPE(section_vals_type), POINTER                   :: print_key
 
      my_mpi_io = .false.
      replace = .false.
      found = .false.
      res = -1
      IF (PRESENT(mpi_io)) THEN
#if defined(__parallel)
         IF (logger%para_env%num_pe > 1 .AND. mpi_io) THEN
            my_mpi_io = .true.
         ELSE
            my_mpi_io = .false.
         END IF
#else
         my_mpi_io = .false.
#endif
         ! Set return value
         mpi_io = my_mpi_io
      END IF
      NULLIFY (print_key)
      cpassert(ASSOCIATED(logger))
      cpassert(basis_section%ref_count > 0)
      cpassert(logger%ref_count > 0)
      my_should_output = btest(cp_print_key_should_output(logger%iter_info, &
                                                          basis_section, print_key_path, used_print_key=print_key), cp_p_file)
      IF (PRESENT(ignore_should_output)) my_should_output = my_should_output .OR. ignore_should_output
      IF (.NOT. my_should_output) RETURN
      IF (logger%para_env%is_source() .OR. my_mpi_io) THEN
 
         CALL section_vals_val_get(print_key, "FILENAME", c_val=outpath)
         CALL section_vals_val_get(print_key, "OPENPMD_EXTENSION", c_val=file_extension)
         CALL section_vals_val_get(print_key, "OPENPMD_CFG_FILE", c_val=openpmd_config)
         IF (len_trim(openpmd_config) == 0) THEN
            CALL section_vals_val_get(print_key, "OPENPMD_CFG", c_val=openpmd_config)
         ELSE
            openpmd_config = "@"//trim(openpmd_config)
         END IF
         filename = cp_print_key_generate_openpmd_filename(logger, print_key, openpmd_basename, file_extension)
 
         IF (PRESENT(fout)) THEN
            fout = filename
         END IF
 
         openpmd_file_index = cp_openpmd_get_openpmd_file_entry( &
                              openpmd_basename, filename, openpmd_config, logger, my_mpi_io)
 
         OPEN (newunit=res, status='scratch', action='write')
         block
            TYPE(cp_openpmd_per_call_value_type) :: output_info
 
            output_info = cp_openpmd_create_unit_nr_entry( &
                          openpmd_file_index, &
                          middle_name, &
                          logger, &
                          openpmd_unit_dimension, &
                          openpmd_unit_si, &
                          sim_time)
            openpmd_call_index = cp_openpmd_add_unit_nr( &
                                 res, output_info)
         END block
 
      ELSE
         res = -1
      END IF
#else
      mark_used(logger)
      mark_used(basis_section)
      mark_used(print_key_path)
      mark_used(middle_name)
      mark_used(ignore_should_output)
      mark_used(mpi_io)
      mark_used(fout)
      mark_used(openpmd_basename)
      mark_used(openpmd_basename)
      mark_used(openpmd_unit_dimension)
      mark_used(openpmd_unit_si)
      mark_used(sim_time)
      res = 0
      cpabort("CP2K compiled without the openPMD-api")
#endif
   END FUNCTION cp_openpmd_print_key_unit_nr
 
! **************************************************************************************************
!> \brief should be called after you finish working with a unit obtained with
!>      cp_openpmd_print_key_unit_nr, so that the file that might have been opened
!>      can be closed.
!>
!>      the inputs should be exactly the same of the corresponding
!>      cp_openpmd_print_key_unit_nr
!> \param unit_nr ...
!> \param logger ...
!> \param basis_section ...
!> \param print_key_path ...
!> \param local ...
!> \param ignore_should_output ...
!> \param mpi_io True if file was opened in parallel with MPI
!> \param use_openpmd ...
!> \note
!>      closes if the corresponding filename of the printkey is
!>      not __STD_OUT__
! **************************************************************************************************
   SUBROUTINE cp_openpmd_print_key_finished_output(unit_nr, logger, basis_section, &
                                                   print_key_path, local, ignore_should_output, &
                                                   mpi_io)
      INTEGER, INTENT(INOUT)                             :: unit_nr
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(section_vals_type), INTENT(IN)                :: basis_section
      CHARACTER(len=*), INTENT(IN), OPTIONAL             :: print_key_path
      LOGICAL, INTENT(IN), OPTIONAL                      :: local, ignore_should_output, &
                                                            mpi_io
 
#ifdef __OPENPMD
 
      CHARACTER(len=default_string_length)               :: outpath
      LOGICAL                                            :: my_local, my_mpi_io, &
                                                            my_should_output
      TYPE(section_vals_type), POINTER                   :: print_key
 
      my_local = .false.
      my_mpi_io = .false.
      NULLIFY (print_key)
      IF (PRESENT(local)) my_local = local
      IF (PRESENT(mpi_io)) my_mpi_io = mpi_io
      cpassert(ASSOCIATED(logger))
      cpassert(basis_section%ref_count > 0)
      cpassert(logger%ref_count > 0)
      my_should_output = btest(cp_print_key_should_output(logger%iter_info, basis_section, &
                                                          print_key_path, used_print_key=print_key), cp_p_file)
      IF (PRESENT(ignore_should_output)) my_should_output = my_should_output .OR. ignore_should_output
      IF (my_should_output .AND. (my_local .OR. &
                                  logger%para_env%is_source() .OR. &
                                  my_mpi_io)) THEN
         CALL section_vals_val_get(print_key, "FILENAME", c_val=outpath)
         IF (cp_openpmd_remove_unit_nr(unit_nr)) THEN
            CLOSE (unit_nr)
         END IF
 
         unit_nr = -1
      END IF
      cpassert(unit_nr == -1)
      unit_nr = -1
#else
      mark_used(unit_nr)
      mark_used(logger)
      mark_used(basis_section)
      mark_used(print_key_path)
      mark_used(local)
      mark_used(ignore_should_output)
      mark_used(mpi_io)
      cpabort("CP2K compiled without the openPMD-api")
#endif
   END SUBROUTINE cp_openpmd_print_key_finished_output
 
   SUBROUTINE cp_openpmd_close_iterations()
#ifdef __OPENPMD
      INTEGER                                  :: handle
      TYPE(cp_openpmd_per_callsite_value_type) :: series_data
      TYPE(openpmd_iteration_type)             :: iteration
      INTEGER                                  :: i
 
      CALL timeset('openpmd_close_iterations', handle)
      DO i = 1, cp_num_openpmd_per_callsite
         series_data = cp_openpmd_per_callsite(i)%value
         iteration = series_data%output_series%get_iteration( &
                     series_data%iteration_counter%flat_iteration)
         IF (.NOT. iteration%closed()) THEN
            CALL iteration%close()
         END IF
      END DO
      CALL timestop(handle)
#endif
   END SUBROUTINE cp_openpmd_close_iterations
 
   FUNCTION cp_openpmd_get_default_extension() RESULT(extension)
      CHARACTER(len=default_string_length)               :: extension
 
#ifdef __OPENPMD
      extension = openpmd_get_default_extension()
#else
      extension = ".bp5"
#endif
 
   END FUNCTION cp_openpmd_get_default_extension
 
END MODULE cp_output_handling_openpmd