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mod_split_and_assign

Lines: 87 | Visibility: private

Routines to split structures into sets (i.e. train/test) and assign them to processes in a round-robin fashion. author: Moritz R. Schaefer

Dependencies

Uses

module~~mod_split_and_assign~~UsesGraph module~mod_split_and_assign mod_split_and_assign module~mod_mpi mod_mpi module~mod_split_and_assign->module~mod_mpi module~mod_precision mod_precision module~mod_split_and_assign->module~mod_precision module~mod_throw mod_throw module~mod_split_and_assign->module~mod_throw module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 iso_c_binding iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env module~mod_throw->module~mod_mpi module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_io mod_io module~mod_throw->module~mod_io module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_io->module~mod_precision module~mod_io->iso_fortran_env module~mod_optional_args mod_optional_args module~mod_io->module~mod_optional_args module~mod_sort->module~mod_precision

Used By

module~~mod_split_and_assign~~UsedByGraph module~mod_split_and_assign mod_split_and_assign module~mod_dataloader_file mod_dataloader_file module~mod_dataloader_file->module~mod_split_and_assign module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_dataloader_file module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_dataloader_file 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_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator 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_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator 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_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks 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_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_two_body mod_two_body module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_two_body module~mod_initialize mod_initialize module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_cost_calculator 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_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_initialize module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures 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_mode->module~mod_two_body module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_write_outfiles_training module~mod_two_body->module~mod_dataloader_file program~runner RuNNer program~runner->module~mod_dataloader_file program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_train_mode program~runner->module~mod_two_body program~runner->module~mod_initialize module~mod_initialize->module~mod_two_body module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_two_body module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure 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_two_body module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_runner_interface 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_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles_training->module~mod_write_outfiles

Procedures Summary

Name Type Description
assign_structures_to_processes Subroutine Assign structures to processes. This routine assigns structures to processes. The structures...
build_split_transpose Subroutine Build a mapping from global sample ID -> part index.
slice_split_for_chunk Subroutine From a global split_transpose, extract the slice for the current chunk and count local samples...

Procedure Details

subroutine assign_structures_to_processes

subroutine assign_structures_to_processes( &
    num_structures, &
    parts, &
    num_samples_per_part, &
    num_on_image, &
    destination &
)

Assign structures to processes.

This routine assigns structures to processes. The structures are assigned in a round-robin fashion. The number of structures assigned to each process is determined by the number of structures requested by the user and the number of processes available.

Arguments

  • num_structures : integer [in]
  • parts : integer (dim: (num_structures)) [in]
  • num_samples_per_part : integer (dim: (:)) [in]
  • num_on_image : integer (dim: (num_images)) [out]
  • destination : integer (dim: (num_structures)) [out]

Called By

proc~~assign_structures_to_processes~~CalledByGraph proc~assign_structures_to_processes mod_split_and_assign::assign_structures_to_processes proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~load_next_chunk->proc~assign_structures_to_processes proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~load_next_chunk proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~load_next_chunk 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~load_next_chunk 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~load_next_chunk proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~load_next_chunk proc~precompute_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~load_next_chunk proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~create_chunks proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~predict_two_body_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~read_global_features_all_chunks->proc~load_next_chunk proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~load_next_chunk 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~load_next_chunk 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~load_next_chunk proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~create_chunks->proc~set_num_structures_in_chunk_per_process proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_two_body_all_chunks proc~train_mode->proc~read_global_features_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~create_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine build_split_transpose

subroutine build_split_transpose( &
    split, &
    num_samples_per_part, &
    split_transpose &
)

Build a mapping from global sample ID -> part index.

Arguments

  • split : integer (dim: (:,:)) [in]
  • num_samples_per_part : integer (dim: (size(split,dim=2))) [in]
  • split_transpose : integer (dim: (:)) [out]

Called By

proc~~build_split_transpose~~CalledByGraph proc~build_split_transpose mod_split_and_assign::build_split_transpose proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~load_next_chunk->proc~build_split_transpose proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~load_next_chunk proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~load_next_chunk 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~load_next_chunk 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~load_next_chunk proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~load_next_chunk proc~precompute_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~load_next_chunk proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~create_chunks proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~predict_two_body_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~read_global_features_all_chunks->proc~load_next_chunk proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~load_next_chunk 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~load_next_chunk 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~load_next_chunk proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~create_chunks->proc~set_num_structures_in_chunk_per_process proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_two_body_all_chunks proc~train_mode->proc~read_global_features_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~create_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine slice_split_for_chunk

subroutine slice_split_for_chunk( &
    split_transpose, &
    current_chunk_id, &
    num_structures_in_chunk, &
    num_parts, &
    split_transpose_chunk, &
    local_num_samples_per_part &
)

From a global split_transpose, extract the slice for the current chunk and count local samples per part within this chunk.

Arguments

  • split_transpose : integer (dim: (:)) [in]
  • current_chunk_id : integer [in]
  • num_structures_in_chunk : integer (dim: (:)) [in]
  • num_parts : integer [in]
  • split_transpose_chunk : integer (dim: (:)) [out]
  • local_num_samples_per_part : integer (dim: (:)) [out]

Called By

proc~~slice_split_for_chunk~~CalledByGraph proc~slice_split_for_chunk mod_split_and_assign::slice_split_for_chunk proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~load_next_chunk->proc~slice_split_for_chunk proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~load_next_chunk proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~load_next_chunk 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~load_next_chunk 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~load_next_chunk proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~load_next_chunk proc~precompute_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~load_next_chunk proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~create_chunks proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~predict_two_body_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~read_global_features_all_chunks->proc~load_next_chunk proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~load_next_chunk 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~load_next_chunk 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~load_next_chunk proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~create_chunks->proc~set_num_structures_in_chunk_per_process proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_two_body_all_chunks proc~train_mode->proc~read_global_features_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~create_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode