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mod_dataset_storage

Lines: 146 | Visibility: private

Defines a type containing StorageContainers for per-structure and per-atom data.

Dependencies

Uses

module~~mod_dataset_storage~~UsesGraph module~mod_dataset_storage mod_dataset_storage mod_property_list mod_property_list module~mod_dataset_storage->mod_property_list module~mod_mpi mod_mpi module~mod_dataset_storage->module~mod_mpi module~mod_sort mod_sort module~mod_dataset_storage->module~mod_sort module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_precision mod_precision module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_sort->module~mod_precision module~mod_storage_container->mod_property_list module~mod_storage_container->module~mod_mpi module~mod_storage_container->module~mod_sort module~mod_abstract_property_list mod_abstract_property_list module~mod_storage_container->module~mod_abstract_property_list module~mod_dynamic_int_array mod_dynamic_int_array module~mod_storage_container->module~mod_dynamic_int_array module~mod_io mod_io module~mod_storage_container->module~mod_io module~mod_string mod_string module~mod_storage_container->module~mod_string module~mod_abstract_property_list->module~mod_mpi module~mod_abstract_property_list->module~mod_dynamic_int_array module~mod_abstract_property_list->module~mod_string module~mod_dynamic_int_array_2d mod_dynamic_int_array_2d module~mod_abstract_property_list->module~mod_dynamic_int_array_2d module~mod_dynamic_string_array mod_dynamic_string_array module~mod_abstract_property_list->module~mod_dynamic_string_array module~mod_optional_args mod_optional_args module~mod_abstract_property_list->module~mod_optional_args module~mod_throw mod_throw module~mod_abstract_property_list->module~mod_throw module~mod_io->module~mod_precision iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_io->module~mod_optional_args iso_c_binding iso_c_binding module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_string->module~mod_precision module~mod_dynamic_int_array_2d->module~mod_mpi module~mod_dynamic_string_array->module~mod_string module~mod_throw->module~mod_mpi module~mod_throw->module~mod_sort module~mod_throw->module~mod_io module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env

Used By

module~~mod_dataset_storage~~UsedByGraph module~mod_dataset_storage mod_dataset_storage module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_dataset_storage module~mod_cost_epoch mod_cost_epoch module~mod_cost_calculator->module~mod_cost_epoch module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_dataloader_file mod_dataloader_file module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_epoch->module~mod_dataset_storage module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_dataset_storage module~mod_dataset_statistics->module~mod_dataloader_file module~mod_initialize mod_initialize module~mod_initialize->module~mod_dataset_storage module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_dataset_storage module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_dataset_storage module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_dataset_storage module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_dataset_storage module~mod_store_atomic_property_single_structure mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_dataset_storage module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_dataset_storage module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_dataset_storage module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_dataset_storage module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_two_body module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_multiple_structures->module~mod_dataset_storage module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_store_atomic_property_single_structure module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataset_storage module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_store_atomic_property_single_structure->module~mod_dataset_storage module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_dataset_storage module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_dataset_storage module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_dataset_storage module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_cost_epoch module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_dataset_storage module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_cost_epoch module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_dataset_storage module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_cost_epoch module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_dataset_storage module~mod_train_mode->module~mod_cost_epoch module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_test_split mod_train_test_split module~mod_train_mode->module~mod_train_test_split module~mod_train_mode->module~mod_two_body module~mod_train_mode->module~mod_write_outfiles_training module~mod_train_mode->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_test_split->module~mod_dataset_storage module~mod_train_test_split->module~mod_cost_epoch module~mod_two_body->module~mod_dataset_storage module~mod_two_body->module~mod_dataloader_file module~mod_write_outfiles->module~mod_dataset_storage module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles_training->module~mod_dataset_storage module~mod_write_outfiles_training->module~mod_cost_epoch module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_dataloader_file->module~mod_abstract_structure_data_file module~mod_dataset_statistics_chi_all_chunks->module~mod_cost_epoch module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_cost_epoch module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_inputdata mod_inputdata module~mod_inputdata->module~mod_abstract_structure_data_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_two_body module~mod_runner_interface mod_runner_interface module~mod_runner_interface->module~mod_two_body module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_two_body module~mod_runner_interface_bindings->module~mod_runner_interface program~runner RuNNer program~runner->module~mod_initialize program~runner->module~mod_predict_mode program~runner->module~mod_train_mode program~runner->module~mod_two_body program~runner->module~mod_dataloader_file program~runner->module~mod_inputdata program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_generic_interface->module~mod_runner_interface module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file

Derived Types Summary

Name Description
DatasetStorage A collection of StorageContainers to store per-structure and per-atom data. This is the...

Procedures Summary

Name Type Description
dataset_storage_add Function Sum up all internal arrays of two DatasetStorage classes. See property_list.f90 for details.
dataset_storage_sum Function Sum an array of DatasetStorage objects to yield the total DatasetStorage.
initialize_dataset_storage Subroutine Create internal arrays of the required size. This routine mostly delegates to the initialize...
prepare_initialization_dataset_storage Subroutine Prepare the object for add_property calls. This routine only delegates to the...
collect_dataset_storage Subroutine Retrieve the data from all MPI processes to the process with rank 0. This routine only...
reset_dataset_storage Subroutine Prepare object for a fresh collect call. This routine only delegates to the reset calls of...
sort_dataset_storage Subroutine Sorts all atom and structure results in ascending order of atom and structure IDs.
rewind_dataset_storage Subroutine Prepare the object for overwriting data from the top. This routine only delegates to the...
freeze_dataset_storage Subroutine

Derived Types Details

type DatasetStorage

A collection of StorageContainers to store per-structure and per-atom data.

This is the highest level data storage object in the code and usually what is used in the workflows. It is designed to store information about the structures and atoms in a whole dataset.

The hierarchy looks like this: - DatasetStorage - structure | StorageContainer - int | PropertyListInt - props(:) | FlatDataInt - data(:, :) | integer - real | PropertyListReal - props(:) | FlatDataReal - data(:, :) | real(DP) The storage of the data itself is handled by the attached StorageContainer objects. Please look at those types for further documentation.

This object mostly implements wrapper routines that delegate tasks to the storage containers (initialize, collect, add, rewind).

One routine that is distinct to this class is sort. This sorts all structures and atoms based on their stored global IDs. Only the DatasetStorage has access to the integer IDs and the real-valued properties that will be sorted, so this routine can only be implemented at this level.

Components

  • label : character– Name of this object.
  • structure : type(StorageContainer)– Container for storing per-structure data.
  • atom : type(StorageContainer)– Container for storing per-atom data.

Type-Bound Procedures

Name Attributes Binding
initialize public ⇒ initialize_dataset_storage
sort public ⇒ sort_dataset_storage
collect public ⇒ collect_dataset_storage
reset public ⇒ reset_dataset_storage
rewind public ⇒ rewind_dataset_storage
prepare_initialization public ⇒ prepare_initialization_dataset_storage
freeze public ⇒ freeze_dataset_storage

Inherits

type~~datasetstorage~~InheritsGraph type~datasetstorage DatasetStorage type~storagecontainer StorageContainer type~datasetstorage->type~storagecontainer structure, atom PropertyListInt PropertyListInt type~storagecontainer->PropertyListInt int PropertyListReal PropertyListReal type~storagecontainer->PropertyListReal real

Inherited By

type~~datasetstorage~~InheritedByGraph type~datasetstorage DatasetStorage type~abstractstructuredatafile AbstractStructureDataFile type~abstractstructuredatafile->type~datasetstorage reference_properties type~filedataloader FileDataLoader type~filedataloader->type~abstractstructuredatafile data_src type~inputdata InputData type~inputdata->type~abstractstructuredatafile

Interface Details

interface operator (+)

Overloaded + operator to enable adding two DatasetStorage objects.

interface sum

Overloaded sum operator to enable summation of an array of DatasetStorage objects.

Procedure Details

function dataset_storage_add

function dataset_storage_add( &
    lhs, &
    rhs &
)

Sum up all internal arrays of two DatasetStorage classes.

See property_list.f90 for details.

Arguments

Called By

proc~~dataset_storage_add~~CalledByGraph proc~dataset_storage_add mod_dataset_storage::dataset_storage_add interface~operator (+)~2 mod_dataset_storage::operator (+) interface~operator (+)~2->proc~dataset_storage_add

function dataset_storage_sum

function dataset_storage_sum( &
    results_in &
)

Sum an array of DatasetStorage objects to yield the total DatasetStorage.

Arguments

Called By

proc~~dataset_storage_sum~~CalledByGraph proc~dataset_storage_sum mod_dataset_storage::dataset_storage_sum interface~sum mod_dataset_storage::sum interface~sum->proc~dataset_storage_sum

subroutine initialize_dataset_storage

subroutine initialize_dataset_storage( &
    self, &
    label, &
    structure_storage_size_root, &
    structure_storage_size, &
    atom_storage_size_root, &
    atom_storage_size &
)

Create internal arrays of the required size.

This routine mostly delegates to the initialize calls of the PropertyList objects of the StorageContainers. Please look there for more detailed information.

Arguments

  • self : class(DatasetStorage) [inout]
  • label : character [in]
  • structure_storage_size_root : integer [in]– The number of per-structure entries that need to be stored across all MPI processes. On the MPI process with rank 0, the `data` arrays will be made large enough to accomodate all of these values.
  • structure_storage_size : integer [in]– The maximum number of per-structure entries that need to be stored on all MPI process with rank > 0.
  • atom_storage_size_root : integer [in]– The number of per-atom entries that need to be stored across all MPI processes. On the MPI process with rank 0, the `data` arrays will be made large enough to accomodate all of these values.
  • atom_storage_size : integer [in]– The maximum number of per-atom entries that need to be stored on all MPI process with rank > 0.

Called By

proc~~initialize_dataset_storage~~CalledByGraph proc~initialize_dataset_storage mod_dataset_storage::DatasetStorage%initialize_dataset_storage proc~initialize_precomputed_results mod_initialize::initialize_precomputed_results proc~initialize_precomputed_results->proc~initialize_dataset_storage proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~initialize_predicted_results->proc~initialize_dataset_storage proc~initialize_reference_results mod_initialize::initialize_reference_results proc~initialize_reference_results->proc~initialize_dataset_storage proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~initialize_predicted_results proc~predict_mode->proc~initialize_reference_results proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~initialize_precomputed_results proc~train_mode->proc~initialize_predicted_results proc~train_mode->proc~initialize_reference_results program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine prepare_initialization_dataset_storage

subroutine prepare_initialization_dataset_storage( &
    self &
)

Prepare the object for add_property calls.

This routine only delegates to the prepare_initialization calls of the PropertyList objects of the StorageContainers. Please look there for more detailed information.

Arguments

Called By

proc~~prepare_initialization_dataset_storage~~CalledByGraph proc~prepare_initialization_dataset_storage mod_dataset_storage::DatasetStorage%prepare_initialization_dataset_storage proc~initialize_reference_results mod_initialize::initialize_reference_results proc~initialize_reference_results->proc~prepare_initialization_dataset_storage proc~prepare_results_and_add_metadata mod_initialize::prepare_results_and_add_metadata proc~prepare_results_and_add_metadata->proc~prepare_initialization_dataset_storage proc~initialize_precomputed_results mod_initialize::initialize_precomputed_results proc~initialize_precomputed_results->proc~prepare_results_and_add_metadata proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~initialize_predicted_results->proc~prepare_results_and_add_metadata proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~initialize_reference_results proc~predict_mode->proc~initialize_predicted_results proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~initialize_reference_results proc~train_mode->proc~initialize_precomputed_results proc~train_mode->proc~initialize_predicted_results program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine collect_dataset_storage

subroutine collect_dataset_storage( &
    self &
)

Retrieve the data from all MPI processes to the process with rank 0.

This routine only delegates to the collect calls of the PropertyList objects of the StorageContainers. Please look there for more detailed information.

Arguments

Called By

proc~~collect_dataset_storage~~CalledByGraph proc~collect_dataset_storage mod_dataset_storage::DatasetStorage%collect_dataset_storage proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~collect_dataset_storage proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~collect_dataset_storage proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~collect_dataset_storage proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_mode->proc~train_loop_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_mode->proc~train_loop_atomic_property proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine reset_dataset_storage

subroutine reset_dataset_storage( &
    self &
)

Prepare object for a fresh collect call.

This routine only delegates to the reset calls of the PropertyList objects of the StorageContainers. Please look there for more detailed information.

Arguments

Called By

proc~~reset_dataset_storage~~CalledByGraph proc~reset_dataset_storage mod_dataset_storage::DatasetStorage%reset_dataset_storage proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~prepare_cost_calculation_epoch->proc~reset_dataset_storage proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine sort_dataset_storage

subroutine sort_dataset_storage( &
    self, &
    sort_ids_structure, &
    sort_ids_atom, &
    unsort_ids_structure, &
    unsort_ids_atom &
)

Sorts all atom and structure results in ascending order of atom and structure IDs.

Arguments

  • self : class(DatasetStorage) [inout]
  • sort_ids_structure : integer (dim: (:)) [in]– If present, this will be used as the sorting index for the structures.
  • sort_ids_atom : integer (dim: (:)) [in]– If present, this will be used as the sorting index for the atoms.
  • unsort_ids_structure : integer (dim: (:)) [out]– If present, this will be filled with the "inverse" permutation, i.e. the index that restores the sorted array to its original state. This array contains the unsorting index for the structure indices.
  • unsort_ids_atom : integer (dim: (:)) [out]– If present, this will be filled with the "inverse" permutation, i.e. the index that restores the sorted array to its original state. This array contains the unsorting index for the atom indices.

Called By

proc~~sort_dataset_storage~~CalledByGraph proc~sort_dataset_storage mod_dataset_storage::DatasetStorage%sort_dataset_storage proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~sort_dataset_storage proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~sort_dataset_storage proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~sort_dataset_storage proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_mode->proc~train_loop_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_mode->proc~train_loop_atomic_property proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine rewind_dataset_storage

subroutine rewind_dataset_storage( &
    self &
)

Prepare the object for overwriting data from the top.

This routine only delegates to the rewind calls of the PropertyList objects of the StorageContainers. Please look there for more detailed information.

Arguments

subroutine freeze_dataset_storage

subroutine freeze_dataset_storage( &
    self &
)

Arguments

Called By

proc~~freeze_dataset_storage~~CalledByGraph proc~freeze_dataset_storage mod_dataset_storage::DatasetStorage%freeze_dataset_storage proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~freeze_dataset_storage proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~freeze_and_write_dataset_storage program~runner RuNNer program~runner->proc~train_mode