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nomad-lab
nomad-meta-info
Commits
ef69770f
Commit
ef69770f
authored
Jul 13, 2018
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
converting some more code specific meta info...
parent
8609f250
Changes
21
Expand all
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meta_info/meta_dictionary/abinit.meta_dictionary.json
0 → 100644
View file @
ef69770f
{
"metadict_name"
:
"abinit"
,
"metadict_description"
:[
"meta info used by the ABINIT parser, all names are expected to start with "
,
"x_abinit_"
],
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_required_name"
:
"../abinit_autogenerated.nomadmetainfo.json"
},{
"metadict_required_name"
:
"../meta_types.nomadmetainfo.json"
},{
"metadict_required_name"
:
"../common.nomadmetainfo.json"
}],
"meta_info_entry"
:[{
"meta_name"
:
"x_abinit_atom_force"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Force acting on an atom at the end of a single configuration "
,
"calculation"
],
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"string"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_abinit_atom_force_final"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Force acting on an atom at the end of the "
,
"dataset"
],
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"string"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_abinit_atom_xcart"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Cartesian coordinates of an atom at the end of a single configuration "
,
"calculation"
],
"meta_parent_section"
:
"section_system"
,
"meta_data_type"
:
"string"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_abinit_atom_xcart_final"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Cartesian coordinates of an atom at the end of the "
,
"dataset"
],
"meta_parent_section"
:
"section_system"
,
"meta_data_type"
:
"string"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_abinit_completed"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Message that the calculation was completed"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_dataset_number"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Dataset number"
,
"meta_parent_section"
:
"x_abinit_section_dataset_header"
,
"meta_data_type"
:
"int"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_abinit_eig_filename"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Name of file where the eigenvalues were written "
,
"to."
],
"meta_parent_section"
:
"x_abinit_section_dataset"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_eigenvalues"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"List of eigenvalues on a given k-point"
,
"meta_parent_section"
:
"section_eigenvalues"
,
"meta_data_type"
:
"string"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_abinit_energy_band"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Band energy"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_energy_ewald"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Ewald energy"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_energy_hartree"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Hartree energy"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_energy_internal"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Internal energy"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_energy_kinetic"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Kinetic energy"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_energy_ktentropy"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"-kT*entropy"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_energy_psp_core"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Pseudopotential core energy"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_energy_psp_local"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Local pseudopotential energy"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_energy_psp_nonlocal"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Non-local pseudopotential energy"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_energy_total"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Total energy"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_energy_xc"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"XC energy"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_fermi_energy"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Fermi energy."
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_geometry_optimization_converged"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Determines whether a geometry optimization is "
,
"converged."
],
"meta_parent_section"
:
"x_abinit_section_dataset"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_input_file"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Input file name"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_input_files_root"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Root for input files"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_kpt"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"The reduced coordinates of a k-point"
,
"meta_parent_section"
:
"section_eigenvalues"
,
"meta_data_type"
:
"string"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_abinit_magnetisation"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Total magnetisation."
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_occupations"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"List of occupations on a given k-point"
,
"meta_parent_section"
:
"section_eigenvalues"
,
"meta_data_type"
:
"string"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_abinit_output_file"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Output file name"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_output_files_root"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Root for output files"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_parallel_compilation"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Parallel or sequential compilation"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_section_dataset_header"
,
"meta_type"
:
"type-section"
,
"meta_description"
:
"-"
,
"meta_parent_section"
:
"x_abinit_section_dataset"
,
"meta_repeats"
:
true
,
"meta_context_identifier"
:[]
},{
"meta_name"
:
"x_abinit_section_stress_tensor"
,
"meta_type"
:
"type-section"
,
"meta_description"
:
"Section describing the stress tensor"
,
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_repeats"
:
true
,
"meta_context_identifier"
:[]
},{
"meta_name"
:
"x_abinit_section_var"
,
"meta_type"
:
"type-section"
,
"meta_description"
:
"-"
,
"meta_parent_section"
:
"section_run"
,
"meta_repeats"
:
true
,
"meta_context_identifier"
:[]
},{
"meta_name"
:
"x_abinit_single_configuration_calculation_converged"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Determines whether a single configuration calculation is "
,
"converged."
],
"meta_parent_section"
:
"section_single_configuration_calculation"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_start_date"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Start date as string"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_start_time"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Start time as string"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_stress_tensor_xx"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"xx component of the stress tensor"
,
"meta_parent_section"
:
"x_abinit_section_stress_tensor"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_stress_tensor_yx"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"yx component of the stress tensor"
,
"meta_parent_section"
:
"x_abinit_section_stress_tensor"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_stress_tensor_yy"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"yy component of the stress tensor"
,
"meta_parent_section"
:
"x_abinit_section_stress_tensor"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_stress_tensor_zx"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"zx component of the stress tensor"
,
"meta_parent_section"
:
"x_abinit_section_stress_tensor"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_stress_tensor_zy"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"zy component of the stress tensor"
,
"meta_parent_section"
:
"x_abinit_section_stress_tensor"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_stress_tensor_zz"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"zz component of the stress tensor"
,
"meta_parent_section"
:
"x_abinit_section_stress_tensor"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_total_cpu_time"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Total CPU time"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_total_wallclock_time"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Total wallclock time"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_abinit_vardtset"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Variable dataset number"
,
"meta_parent_section"
:
"x_abinit_section_var"
,
"meta_data_type"
:
"int"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_abinit_varname"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Variable name"
,
"meta_parent_section"
:
"x_abinit_section_var"
,
"meta_data_type"
:
"string"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_abinit_vartruncation"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Variable truncation length"
,
"meta_parent_section"
:
"x_abinit_section_var"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_varvalue"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Variable value"
,
"meta_parent_section"
:
"x_abinit_section_var"
,
"meta_data_type"
:
"string"
,
"meta_repeats"
:
true
},{
"meta_name"
:
"x_abinit_vprim_1"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Primitive axis 1"
,
"meta_parent_section"
:
"x_abinit_section_dataset_header"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_vprim_2"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Primitive axis 2"
,
"meta_parent_section"
:
"x_abinit_section_dataset_header"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_vprim_3"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Primitive axis 3"
,
"meta_parent_section"
:
"x_abinit_section_dataset_header"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_abinit_wtk"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"A k-point weight"
,
"meta_parent_section"
:
"section_eigenvalues"
,
"meta_data_type"
:
"string"
,
"meta_repeats"
:
true
}]
}
meta_info/meta_dictionary/abinit_autogenerated.meta_dictionary.json
0 → 100644
View file @
ef69770f
This diff is collapsed.
Click to expand it.
meta_info/meta_dictionary/amber.meta_dictionary.json
0 → 100644
View file @
ef69770f
{
"metadict_name"
:
"amber"
,
"metadict_description"
:[
"meta info used by the AMBER parser, all names are expected to start with "
,
"x_amber_"
],
"metadict_version"
:
"0.1"
,
"metadict_require"
:[{
"metadict_required_name"
:
"../meta_types.nomadmetainfo.json"
},{
"metadict_required_name"
:
"../common.nomadmetainfo.json"
}],
"meta_info_entry"
:[{
"meta_name"
:
"x_amber_atom_positions_image_index"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"PBC image flag index."
,
"meta_parent_section"
:
"section_system"
,
"meta_data_type"
:
"int"
,
"meta_dimension"
:[{
"meta_dimension_symbolic"
:
"number_of_atoms"
},{
"meta_dimension_fixed"
:
3
}],
"meta_units"
:
" "
},{
"meta_name"
:
"x_amber_atom_positions_scaled"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Position of the atoms in a scaled format [0, "
,
"1]."
],
"meta_parent_section"
:
"section_system"
,
"meta_data_type"
:
"float"
,
"meta_dimension"
:[{
"meta_dimension_symbolic"
:
"number_of_atoms"
},{
"meta_dimension_fixed"
:
3
}],
"meta_units"
:
" "
},{
"meta_name"
:
"x_amber_atom_positions_wrapped"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Position of the atoms wrapped back to the periodic "
,
"box."
],
"meta_parent_section"
:
"section_system"
,
"meta_data_type"
:
"float"
,
"meta_dimension"
:[{
"meta_dimension_symbolic"
:
"number_of_atoms"
},{
"meta_dimension_fixed"
:
3
}],
"meta_units"
:
"m"
},{
"meta_name"
:
"x_amber_atom_type_element"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Element symbol of an atom type."
,
"meta_parent_section"
:
"section_atom_type"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_atom_type_radius"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"van der Waals radius of an atom type."
,
"meta_parent_section"
:
"section_atom_type"
,
"meta_data_type"
:
"float"
},{
"meta_name"
:
"x_amber_barostat_target_pressure"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"MD barostat target pressure."
,
"meta_parent_section"
:
"section_sampling_method"
,
"meta_abstract_types"
:[
"settings_barostat"
],
"meta_data_type"
:
"float"
,
"meta_units"
:
"Pa"
},{
"meta_name"
:
"x_amber_barostat_tau"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"MD barostat relaxation time."
,
"meta_parent_section"
:
"section_sampling_method"
,
"meta_abstract_types"
:[
"settings_barostat"
],
"meta_data_type"
:
"float"
,
"meta_units"
:
"s"
},{
"meta_name"
:
"x_amber_barostat_type"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"MD barostat type, valid values are defined in the barostat_type wiki "
,
"page."
],
"meta_parent_section"
:
"section_sampling_method"
,
"meta_abstract_types"
:[
"settings_barostat"
],
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_data_angle_count_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"store temporarly"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"int"
},{
"meta_name"
:
"x_amber_data_angle_list_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"tmp"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_data_angles_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"store temporarly"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_data_atom_types_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"store temporarly"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"int"
},{
"meta_name"
:
"x_amber_data_bond_count_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"store temporarly"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"int"
},{
"meta_name"
:
"x_amber_data_bond_list_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"tmp"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_data_bond_types_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"store temporarly"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"int"
},{
"meta_name"
:
"x_amber_data_dihedral_coeff_list_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"tmp"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_data_dihedral_count_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"store temporarly"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"int"
},{
"meta_name"
:
"x_amber_data_dihedral_list_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"tmp"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_data_file_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Filename of data file"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_data_topo_list_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"tmp"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_dummy"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"dummy"
,
"meta_parent_section"
:
"section_system"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_input_units_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"It determines the units of all quantities specified in the input script and "
,
"data file, as well as quantities output to the screen, log file, and dump "
,
"files."
],
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_integrator_dt"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"MD integration time step."
,
"meta_parent_section"
:
"section_sampling_method"
,
"meta_abstract_types"
:[
"settings_integrator"
],
"meta_data_type"
:
"float"
,
"meta_units"
:
"s"
},{
"meta_name"
:
"x_amber_integrator_type"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"MD integrator type, valid values are defined in the integrator_type wiki "
,
"page."
],
"meta_parent_section"
:
"section_sampling_method"
,
"meta_abstract_types"
:[
"settings_integrator"
],
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_interaction_atom_to_atom_type_ref"
,
"meta_type"
:
"type-value"
,
"meta_description"
:[
"Reference to the atom type of each interaction "
,
"atoms."
],
"meta_parent_section"
:
"section_interaction"
,
"meta_abstract_types"
:[
"settings_interaction"
],
"meta_data_type"
:
"reference"
,
"meta_dimension"
:[{
"meta_dimension_symbolic"
:
"number_of_atoms_per_interaction"
}],
"meta_referenced_section"
:
"section_atom_type"
},{
"meta_name"
:
"x_amber_langevin_gamma"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"Langevin thermostat damping factor."
,
"meta_parent_section"
:
"section_sampling_method"
,
"meta_abstract_types"
:[
"settings_thermostat"
],
"meta_data_type"
:
"float"
,
"meta_units"
:
"s"
},{
"meta_name"
:
"x_amber_masses_store"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"tmp"
,
"meta_parent_section"
:
"section_topology"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_mdin_finline"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"finline in mdin"
,
"meta_parent_section"
:
"section_system"
,
"meta_data_type"
:
"string"
},{
"meta_name"
:
"x_amber_mdin_header"
,
"meta_type"
:
"type-value"
,
"meta_description"
:
"tmp"
,
"meta_parent_section"
:
"section_run"
,
"meta_data_type"
:
"string"
},{