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{
  "metadict_name":"cp2k_general",
  "metadict_description":[
    "meta info used by the CP2K parser, all names are expected to start with ",
    "x_cp2k_"],
  "metadict_version":"0.1",
  "metadict_require":[{
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    "metadict_required_name":"common"
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  }],
  "meta_info_entry":[{
    "meta_name":"x_cp2k_atom_forces",
    "meta_type":"type-value",
    "meta_description":[
      "Forces acting on the atoms in this Quickstep ",
      "calculation."],
    "meta_parent_section":"x_cp2k_section_quickstep_calculation",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    },{
      "meta_dimension_fixed":3
    }],
    "meta_repeats":true,
    "meta_units":"N"
  },{
    "meta_name":"x_cp2k_atomic_kinds",
    "meta_type":"type-value",
    "meta_description":"The number of atomic kinds in the calculation.",
    "meta_parent_section":"x_cp2k_section_total_numbers",
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_atoms",
    "meta_type":"type-value",
    "meta_description":"The number of atoms in the calculation.",
    "meta_parent_section":"x_cp2k_section_total_numbers",
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_basis_set_filename",
    "meta_type":"type-value",
    "meta_description":"The name of the basis set file.",
    "meta_parent_section":"x_cp2k_section_global_settings",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_basis_set_norm_type",
    "meta_type":"type-value",
    "meta_description":"Norm type.",
    "meta_parent_section":"x_cp2k_section_kind_basis_set",
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_basis_set_number_of_cartesian_basis_functions",
    "meta_type":"type-value",
    "meta_description":"Number of Cartesian basis functions.",
    "meta_parent_section":"x_cp2k_section_kind_basis_set",
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_basis_set_number_of_orbital_shell_sets",
    "meta_type":"type-value",
    "meta_description":"Number of orbital shell sets.",
    "meta_parent_section":"x_cp2k_section_kind_basis_set",
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_basis_set_number_of_orbital_shells",
    "meta_type":"type-value",
    "meta_description":"Number of orbital shells.",
    "meta_parent_section":"x_cp2k_section_kind_basis_set",
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_basis_set_number_of_primitive_cartesian_functions",
    "meta_type":"type-value",
    "meta_description":"Number of primitive Cartesian functions.",
    "meta_parent_section":"x_cp2k_section_kind_basis_set",
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_basis_set_number_of_spherical_basis_functions",
    "meta_type":"type-value",
    "meta_description":"Number of spherical basis functions.",
    "meta_parent_section":"x_cp2k_section_kind_basis_set",
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_cartesian_basis_functions",
    "meta_type":"type-value",
    "meta_description":"The number of Cartesian basis functions.",
    "meta_parent_section":"x_cp2k_section_total_numbers",
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_coordinate_filename",
    "meta_type":"type-value",
    "meta_description":"The name of the coordinate file.",
    "meta_parent_section":"x_cp2k_section_global_settings",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_dbcsr_communication_thread_load",
    "meta_type":"type-value",
    "meta_description":"Load of the communication thread.",
    "meta_parent_section":"x_cp2k_section_dbcsr",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_dbcsr_multiplication_driver",
    "meta_type":"type-value",
    "meta_description":"DBCSR Multiplication driver",
    "meta_parent_section":"x_cp2k_section_dbcsr",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_dbcsr_multiplication_size_stacks",
    "meta_type":"type-value",
    "meta_description":"DBCSR Multiplication size of stacks.",
    "meta_parent_section":"x_cp2k_section_dbcsr",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_dbcsr_multiplication_stack_size",
    "meta_type":"type-value",
    "meta_description":"DBCSR Multiplication stack size.",
    "meta_parent_section":"x_cp2k_section_dbcsr",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_dbcsr_multrec_recursion_limit",
    "meta_type":"type-value",
    "meta_description":"DBCSR Multrec recursion limit",
    "meta_parent_section":"x_cp2k_section_dbcsr",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_dbcsr_use_communication_thread",
    "meta_type":"type-value",
    "meta_description":[
      "Boolean indicating if communication thread is ",
      "used."],
    "meta_parent_section":"x_cp2k_section_dbcsr",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_dbcsr_use_mpi_combined_types",
    "meta_type":"type-value",
    "meta_description":[
      "Boolean indicating if MPI combined types are ",
      "used."],
    "meta_parent_section":"x_cp2k_section_dbcsr",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_dbcsr_use_mpi_memory_allocation",
    "meta_type":"type-value",
    "meta_description":[
      "Boolean indicating if MPI memory allocation is ",
      "used."],
    "meta_parent_section":"x_cp2k_section_dbcsr",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_dbcsr_use_subcommunicators",
    "meta_type":"type-value",
    "meta_description":[
      "Boolean indicating if subcommunicators are ",
      "used."],
    "meta_parent_section":"x_cp2k_section_dbcsr",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_electronic_kinetic_energy",
    "meta_type":"type-value",
    "meta_description":[
      "Self-consistent electronic kinetic energy calculated with ",
      "Quickstep"],
    "meta_parent_section":"x_cp2k_section_quickstep_calculation",
    "meta_data_type":"float",
    "meta_units":"J"
  },{
    "meta_name":"x_cp2k_end_host",
    "meta_type":"type-value",
    "meta_description":[
      "The name of the host machine this calculation ended ",
      "on."],
    "meta_parent_section":"x_cp2k_section_end_information",
    "meta_abstract_types":[
      "program_info"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_end_id",
    "meta_type":"type-value",
    "meta_description":"The process id at the end of this run.",
    "meta_parent_section":"x_cp2k_section_end_information",
    "meta_abstract_types":[
      "program_info"],
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_end_path",
    "meta_type":"type-value",
    "meta_description":"The path where this calculation ended.",
    "meta_parent_section":"x_cp2k_section_end_information",
    "meta_abstract_types":[
      "program_info"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_end_time",
    "meta_type":"type-value",
    "meta_description":"The ending time for this run.",
    "meta_parent_section":"x_cp2k_section_end_information",
    "meta_abstract_types":[
      "program_info"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_end_user",
    "meta_type":"type-value",
    "meta_description":"The name of the user at the end of the calculation.",
    "meta_parent_section":"x_cp2k_section_end_information",
    "meta_abstract_types":[
      "program_info"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_energy_change_scf_iteration",
    "meta_type":"type-value",
    "meta_description":[
      "At each self-consistent field (SCF) iteration, change of total energy with ",
      "respect to the previous SCF iteration."],
    "meta_parent_section":"x_cp2k_section_scf_iteration",
    "meta_data_type":"float",
    "meta_units":"J"
  },{
    "meta_name":"x_cp2k_energy_total",
    "meta_type":"type-value",
    "meta_description":[
      "Value of the total energy (nuclei + electrons) calculated with ",
      "Quickstep."],
    "meta_parent_section":"x_cp2k_section_quickstep_calculation",
    "meta_data_type":"float",
    "meta_units":"J"
  },{
    "meta_name":"x_cp2k_energy_total_scf_iteration",
    "meta_type":"type-value",
    "meta_description":[
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      "Total electronic energy calculated with xc_method during the self-consistent ",
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      "field (SCF) iterations."],
    "meta_parent_section":"x_cp2k_section_scf_iteration",
    "meta_data_type":"float",
    "meta_units":"J"
  },{
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    "meta_name":"x_cp2k_energy_xc_scf_iteration",
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    "meta_type":"type-value",
    "meta_description":[
      "Exchange-correlation (XC) energy during the self-consistent field (SCF) ",
      "iteration."],
    "meta_parent_section":"x_cp2k_section_scf_iteration",
    "meta_data_type":"float",
    "meta_units":"J"
  },{
    "meta_name":"x_cp2k_geminal_filename",
    "meta_type":"type-value",
    "meta_description":"The name of the geminal file.",
    "meta_parent_section":"x_cp2k_section_global_settings",
    "meta_abstract_types":[
      "settings_run"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_input_filename",
    "meta_type":"type-value",
    "meta_description":[
      "The name of the CP2K input file that produced this ",
      "calculation."],
    "meta_parent_section":"x_cp2k_section_program_information",
    "meta_abstract_types":[
      "program_info"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_kind_basis_set_name",
    "meta_type":"type-value",
    "meta_description":[
      "The name of the orbital basis set used for this ",
      "kind."],
    "meta_parent_section":"x_cp2k_section_kind_basis_set",
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_kind_label",
    "meta_type":"type-value",
    "meta_description":"The label for this atomic kind.",
    "meta_parent_section":"x_cp2k_section_atomic_kind",
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_kind_number",
    "meta_type":"type-value",
    "meta_description":[
      "The atomic kind number. For each element there may be multiple kinds specified. ",
      "This number differentiates them. Not the atomic ",
      "number."],
    "meta_parent_section":"x_cp2k_section_atomic_kind",
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_kind_number_of_atoms",
    "meta_type":"type-value",
    "meta_description":"The number of atoms with this kind.",
    "meta_parent_section":"x_cp2k_section_atomic_kind",
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_local_part_of_gth_pseudopotential",
    "meta_type":"type-value",
    "meta_description":[
      "Maximum angular momentum of the local part of the GTH ",
      "pseudopotential."],
    "meta_parent_section":"x_cp2k_section_maximum_angular_momentum",
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_md_barostat_temperature_average",
    "meta_type":"type-value",
    "meta_description":"Average barostat temperature in an MD step.",
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"K"
  },{
    "meta_name":"x_cp2k_md_barostat_temperature_instantaneous",
    "meta_type":"type-value",
    "meta_description":[
      "Instantaneous barostat temperature in an MD ",
      "step."],
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"K"
  },{
    "meta_name":"x_cp2k_md_barostat_time_constant",
    "meta_type":"type-value",
    "meta_description":"Barostat time constant.",
    "meta_parent_section":"x_cp2k_section_md_settings",
    "meta_abstract_types":[
      "settings_molecular_dynamics"],
    "meta_data_type":"float",
    "unit":"s"
  },{
    "meta_name":"x_cp2k_md_cell_angle_a_average",
    "meta_type":"type-value",
    "meta_description":"Average cell vector a angle in this MD step.",
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"rad"
  },{
    "meta_name":"x_cp2k_md_cell_angle_a_instantaneous",
    "meta_type":"type-value",
    "meta_description":[
      "Instantaneous cell vector a angle in this MD ",
      "step."],
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"rad"
  },{
    "meta_name":"x_cp2k_md_cell_angle_b_average",
    "meta_type":"type-value",
    "meta_description":"Average cell vector b angle in this MD step.",
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"rad"
  },{
    "meta_name":"x_cp2k_md_cell_angle_b_instantaneous",
    "meta_type":"type-value",
    "meta_description":[
      "Instantaneous cell vector b angle in this MD ",
      "step."],
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"rad"
  },{
    "meta_name":"x_cp2k_md_cell_angle_c_average",
    "meta_type":"type-value",
    "meta_description":"Average cell vector c angle in this MD step.",
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"rad"
  },{
    "meta_name":"x_cp2k_md_cell_angle_c_instantaneous",
    "meta_type":"type-value",
    "meta_description":[
      "Instantaneous cell vector c angle in this MD ",
      "step."],
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"rad"
  },{
    "meta_name":"x_cp2k_md_cell_length_a_average",
    "meta_type":"type-value",
    "meta_description":"Average cell vector a length in this MD step.",
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"m"
  },{
    "meta_name":"x_cp2k_md_cell_length_a_instantaneous",
    "meta_type":"type-value",
    "meta_description":[
      "Instantaneous cell vector a length in this MD ",
      "step."],
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"m"
  },{
    "meta_name":"x_cp2k_md_cell_length_b_average",
    "meta_type":"type-value",
    "meta_description":"Average cell vector b length in this MD step.",
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"m"
  },{
    "meta_name":"x_cp2k_md_cell_length_b_instantaneous",
    "meta_type":"type-value",
    "meta_description":[
      "Instantaneous cell vector b length in this MD ",
      "step."],
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"m"
  },{
    "meta_name":"x_cp2k_md_cell_length_c_average",
    "meta_type":"type-value",
    "meta_description":"Average cell vector c length in this MD step.",
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"m"
  },{
    "meta_name":"x_cp2k_md_cell_length_c_instantaneous",
    "meta_type":"type-value",
    "meta_description":[
      "Instantaneous cell vector c length in this MD ",
      "step."],
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"m"
  },{
    "meta_name":"x_cp2k_md_conserved_quantity",
    "meta_type":"type-value",
    "meta_description":"Conserved quantity for this MD step.",
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"J"
  },{
    "meta_name":"x_cp2k_md_coordinates_filename",
    "meta_type":"type-value",
    "meta_description":"Name of the coordinate file.",
    "meta_parent_section":"x_cp2k_section_md_settings",
    "meta_abstract_types":[
      "settings_molecular_dynamics"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_md_coordinates_print_frequency",
    "meta_type":"type-value",
    "meta_description":"Print frequency for the coordinate file.",
    "meta_parent_section":"x_cp2k_section_md_settings",
    "meta_abstract_types":[
      "settings_molecular_dynamics"],
    "meta_data_type":"int"
  },{
    "meta_name":"x_cp2k_md_cpu_time_average",
    "meta_type":"type-value",
    "meta_description":"Average CPU time for this step.",
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"s"
  },{
    "meta_name":"x_cp2k_md_cpu_time_instantaneous",
    "meta_type":"type-value",
    "meta_description":"Instantaneous CPU time for this step.",
    "meta_parent_section":"x_cp2k_section_md_step",
    "meta_data_type":"float",
    "unit":"s"
  },{
    "meta_name":"x_cp2k_md_dump_filename",
    "meta_type":"type-value",
    "meta_description":"Name of the dump file.",
    "meta_parent_section":"x_cp2k_section_md_settings",
    "meta_abstract_types":[
      "settings_molecular_dynamics"],
    "meta_data_type":"string"
  },{
    "meta_name":"x_cp2k_md_dump_print_frequency",
    "meta_type":"type-value",
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