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          "tier": "core"
        }
      ],
      "task": "get-three-folded-wurtzite-polarity"
    },
    {
      "blocked": false,
      "capabilities": {
        "automatic_parallel": false,
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        "estimated_frame_bytes": 16777216,
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          "reference_frame"
        ],
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          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "class": "reaxkit.analysis.ferroelectrics.three_folded_wurtzite.polarization.BinnedPolarizationTask",
      "execution_note": "Shared bounded map; automatic threading awaits a demonstrated benchmark benefit.",
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        "table",
        "request",
        "summary",
        "polarity_result",
        "bin_edges",
        "frame_indices",
        "iterations"
      ],
      "required_data": "TrajectoryData",
      "result_class": "BinnedPolarizationResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "binned_polarization.csv",
          "format": "csv",
          "legacy_filename": "binned_polarization.csv",
          "name": "binned_polarization",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "polarization_summary.csv",
          "format": "csv",
          "legacy_filename": "polarization_summary.csv",
          "name": "polarization_summary",
          "tier": "core"
        }
      ],
      "task": "get-three-folded-wurtzite-polarization"
    },
    {
      "blocked": false,
      "capabilities": {
        "automatic_parallel": false,
        "data_sources": [],
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        "estimated_frame_bytes": 16777216,
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          "serial",
          "threads"
        ],
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        "thread_safe": true
      },
      "class": "reaxkit.analysis.ferroelectrics.four_folded_wurtzite.neighbors.WurtziteNeighborTask",
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        "table",
        "request",
        "centers",
        "neighbors",
        "frame_indices",
        "iterations"
      ],
      "required_data": "TrajectoryData",
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      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "centers.csv",
          "format": "csv",
          "legacy_filename": "centers.csv",
          "name": "centers",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "neighbors.csv",
          "format": "csv",
          "legacy_filename": "neighbors.csv",
          "name": "neighbors",
          "tier": "core"
        }
      ],
      "task": "get-wurtzite-neighbors"
    },
    {
      "blocked": false,
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        "automatic_parallel": false,
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        ],
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          "threads"
        ],
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        "thread_safe": true
      },
      "class": "reaxkit.analysis.ferroelectrics.four_folded_wurtzite.polarity.WurtzitePolarityTask",
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        "table",
        "request",
        "centers",
        "neighbors",
        "neighbor_geometry",
        "apical_neighbors",
        "basal_neighbors",
        "summary",
        "proton_summary",
        "frame_indices",
        "iterations"
      ],
      "required_data": "TrajectoryData",
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        {
          "default_enabled": true,
          "filename": "polarity.csv",
          "format": "csv",
          "legacy_filename": "polarity.csv",
          "name": "polarity",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "polarity_summary.csv",
          "format": "csv",
          "legacy_filename": "polarity_summary.csv",
          "name": "polarity_summary",
          "tier": "core"
        },
        {
          "default_enabled": true,
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          "format": "csv",
          "legacy_filename": "proton_proximity_summary.csv",
          "name": "proton_proximity_summary",
          "tier": "core"
        }
      ],
      "task": "get-wurtzite-polarity"
    },
    {
      "blocked": false,
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        "automatic_parallel": true,
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        "estimated_frame_bytes": 8388608,
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        ],
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          "threads"
        ],
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      },
      "class": "reaxkit.analysis.ferroelectrics.binned_dynamic_charge.BinnedDynamicChargeTask",
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        "table",
        "request",
        "frame_indices",
        "iterations",
        "plane",
        "axis_labels",
        "bin_edges",
        "atom_bin_numbers",
        "time_values"
      ],
      "required_data": "ElectrostaticsData",
      "result_class": "BinnedDynamicChargeResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "binned_dynamic_charge.csv",
          "format": "csv",
          "legacy_filename": "binned_dynamic_charge.csv",
          "name": "binned_dynamic_charge",
          "tier": "core"
        }
      ],
      "task": "get_binned_dynamic_charges"
    },
    {
      "blocked": false,
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        "automatic_parallel": true,
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        "reference_fields": [],
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        "shape": "ordered_stateful_stream",
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          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": false
      },
      "class": "reaxkit.analysis.connectivity.connectivity.BondEventsTask",
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        "table",
        "request"
      ],
      "required_data": "ConnectivityData",
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      "streaming": true,
      "tables": [
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          "default_enabled": true,
          "filename": "result.csv",
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          "legacy_filename": "result.csv",
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          "tier": "core"
        }
      ],
      "task": "get_bond_events"
    },
    {
      "blocked": false,
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        "automatic_parallel": true,
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        "estimated_frame_bytes": 1048576,
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        "needs_reference": true,
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          0
        ],
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          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": false
      },
      "class": "reaxkit.analysis.ferroelectrics.charge_field.ChargeFieldTask",
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        "table",
        "request",
        "frame_indices",
        "iterations",
        "time_values",
        "baseline_charges"
      ],
      "required_data": "ChargeData",
      "result_class": "ChargeFieldResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "charge_vs_electric_field.csv",
          "format": "csv",
          "legacy_filename": "charge_vs_electric_field.csv",
          "name": "charge_vs_electric_field",
          "tier": "core"
        }
      ],
      "task": "get_charge_vs_electric_field"
    },
    {
      "blocked": false,
      "capabilities": {
        "automatic_parallel": false,
        "data_sources": [],
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        "needs_reference": false,
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          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "class": "reaxkit.analysis.connectivity.connectivity.ConnectionListTask",
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      "public_result_fields": [
        "table",
        "request"
      ],
      "required_data": "ConnectivityData",
      "result_class": "ConnectionListResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_connection_list"
    },
    {
      "blocked": false,
      "capabilities": {
        "automatic_parallel": true,
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        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
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        "shape": "streaming_reduction",
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          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": false
      },
      "class": "reaxkit.analysis.connectivity.connectivity.ConnectionStatsTask",
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        "table",
        "request"
      ],
      "required_data": "ConnectivityData",
      "result_class": "ConnectionStatsResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
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          "tier": "core"
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      ],
      "task": "get_connection_stats"
    },
    {
      "blocked": false,
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        "automatic_parallel": true,
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        "shape": "single",
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          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "class": "reaxkit.analysis.connectivity.connectivity.ConnectionTableTask",
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      "public_result_fields": [
        "table",
        "request"
      ],
      "required_data": "ConnectivityData",
      "result_class": "ConnectionTableResult",
      "streaming": false,
      "tables": [
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          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
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      ],
      "task": "get_connection_table"
    },
    {
      "blocked": false,
      "capabilities": {
        "automatic_parallel": true,
        "data_sources": [],
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        "estimated_frame_bytes": null,
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        "shape": "single",
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          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "class": "reaxkit.analysis.control.control.ControlParametersTask",
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        "table",
        "request"
      ],
      "required_data": "ControlParametersData",
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      "streaming": false,
      "tables": [
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          "default_enabled": true,
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          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_control_data"
    },
    {
      "blocked": false,
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        "estimated_frame_bytes": 8388608,
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        "needs_reference": false,
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        "shape": "independent_frame_map",
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          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "class": "reaxkit.analysis.connectivity.coordination.CoordinationStatusTask",
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        "table",
        "request"
      ],
      "required_data": "CoordinationStatusBundleData",
      "result_class": "CoordinationStatusResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
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      ],
      "task": "get_coordination"
    },
    {
      "blocked": true,
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        "requires_contiguous_history": false,
        "shape": "global",
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          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "class": "reaxkit.analysis.trajectory.diffusivity.DiffusivityTask",
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      "public_result_fields": [
        "table",
        "request"
      ],
      "required_data": "TrajectoryData",
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      "streaming": false,
      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
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          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
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      ],
      "task": "get_diffusivity"
    },
    {
      "blocked": false,
      "capabilities": {
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        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
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        "shape": "independent_frame_map",
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          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "class": "reaxkit.analysis.trajectory.dihedral.DihedralTask",
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      "public_result_fields": [
        "table",
        "request"
      ],
      "required_data": "TrajectoryData",
      "result_class": "DihedralResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
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          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
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      ],
      "task": "get_dihedral"
    },
    {
      "blocked": false,
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        "estimated_frame_bytes": 1048576,
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        "needs_reference": false,
        "reference_fields": [],
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        "shape": "independent_frame_map",
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          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "class": "reaxkit.analysis.molecular_analysis.molecular_analysis.DominantSpeciesTask",
      "execution_note": "Shared bounded map; automatic threading awaits a demonstrated benchmark benefit.",
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        "table",
        "request"
      ],
      "required_data": "MolecularAnalysisData",
      "result_class": "DominantSpeciesResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
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          "legacy_filename": "result.csv",
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          "tier": "core"
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      ],
      "task": "get_dominant_species"
    },
    {
      "blocked": false,
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        "estimated_frame_bytes": 8388608,
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        ],
        "required_fields": [],
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        "supported_backends": [
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          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": false
      },
      "class": "reaxkit.analysis.ferroelectrics.dynamic_charge.DynamicChargeChangeTask",
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        "summary",
        "summary_per_frame_for_all_atoms",
        "summary_per_frame_per_atom_type",
        "request",
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        "time_values",
        "detail_csv_path",
        "charge_matrix_path",
        "charge_matrix_shape",
        "atom_numbers",
        "atom_types",
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        "baseline_charges",
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      "required_data": "ChargeData",
      "result_class": "DynamicChargeChangeResult",
      "streaming": true,
      "tables": [
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          "default_enabled": true,
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          "legacy_filename": "summary_per_atom.csv",
          "name": "summary_per_atom",
          "tier": "core"
        },
        {
          "default_enabled": true,
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          "format": "csv",
          "legacy_filename": "summary_per_frame_for_all_atoms.csv",
          "name": "summary_per_frame_for_all_atoms",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "summary_per_frame_per_atom_type.csv",
          "format": "csv",
          "legacy_filename": "summary_per_frame_per_atom_type.csv",
          "name": "summary_per_frame_per_atom_type",
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      ],
      "task": "get_dynamic_charge_changes"
    },
    {
      "blocked": false,
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        "shape": "single",
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        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "class": "reaxkit.analysis.trajectory.frame_count.FramesCountTask",
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        "request"
      ],
      "required_data": "TrajectoryData",
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      "streaming": true,
      "tables": [],
      "task": "get_frames_count"
    },
    {
      "blocked": false,
      "capabilities": {
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        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
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        "needs_reference": false,
        "reference_fields": [],
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        "shape": "independent_frame_map",
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          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "class": "reaxkit.analysis.connectivity.hybridization.HybridizationStatusTask",
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        "table",
        "request"
      ],
      "required_data": "ConnectivityData",
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      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
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          "legacy_filename": "result.csv",
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      ],
      "task": "get_hybridization"
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    {
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        "shape": "single",
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          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "class": "reaxkit.analysis.kinematics.kinematics.AtomicKinematicsTask",
      "execution_note": "One selected frame, file, report, or generator invocation; no independent trajectory workload.",
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        "table",
        "request"
      ],
      "required_data": "AtomicKinematicsData",
      "result_class": "AtomicKinematicsResult",
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      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_kinematics"
    },
    {
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      "capabilities": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 1048576,
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        "needs_reference": false,
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        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "class": "reaxkit.analysis.molecular_analysis.molecular_analysis.LargestMoleculeByMassTask",
      "execution_note": "Shared bounded map; automatic threading awaits a demonstrated benchmark benefit.",
      "public_result_fields": [
        "table",
        "request"
      ],
      "required_data": "MolecularAnalysisData",
      "result_class": "LargestMoleculeByMassResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_largest_molecule_by_mass"
    },
    {
      "blocked": false,
      "capabilities": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 1048576,
        "estimated_result_bytes": null,
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        "needs_reference": false,
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        "shape": "independent_frame_map",
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          "threads"
        ],
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        "thread_safe": true
      },
      "class": "reaxkit.analysis.molecular_analysis.molecular_analysis.LargestMoleculeCompositionTask",
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        "table",
        "request"
      ],
      "required_data": "MolecularAnalysisData",
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      "tables": [
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          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_largest_molecule_composition"
    },
    {
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        "automatic_parallel": true,
        "data_sources": [],
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        "shape": "ordered_stateful_stream",
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          "threads"
        ],
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        "thread_safe": false
      },
      "class": "reaxkit.analysis.molecular_analysis.molecular_analysis.MoleculeLifetimeTask",
      "execution_note": "Ordered scientific state is updated incrementally; independent frame workers would change history.",
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        "table",
        "request"
      ],
      "required_data": "MolecularAnalysisData",
      "result_class": "MoleculeLifetimeResult",
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      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_molecule_lifetime"
    },
    {
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      "capabilities": {
        "automatic_parallel": true,
        "data_sources": [],
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        "estimated_frame_bytes": 8388608,
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        "needs_reference": false,
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        "shape": "global",
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          "serial",
          "threads"
        ],
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        "thread_safe": false
      },
      "class": "reaxkit.analysis.trajectory.msd.MSDTask",
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      "public_result_fields": [
        "table",
        "request"
      ],
      "required_data": "TrajectoryData",
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      "tables": [
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          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_msd"
    },
    {
      "blocked": false,
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        "needs_reference": false,
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        "shape": "streaming_reduction",
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          "serial",
          "threads"
        ],
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        "thread_safe": false
      },
      "class": "reaxkit.analysis.electrostatics.electrostatics.PolarizationFieldTask",
      "execution_note": "Bounded serial stream; the stateful reducer or external backend has no validated concurrent kernel.",
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        "full_table",
        "aggregated_table",
        "polarization_zero_crossings",
        "field_zero_crossings",
        "request"
      ],
      "required_data": "ElectrostaticsData",
      "result_class": "PolarizationFieldResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "full_table.csv",
          "format": "csv",
          "legacy_filename": "full_table.csv",
          "name": "full_table",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "aggregated_table.csv",
          "format": "csv",
          "legacy_filename": "aggregated_table.csv",
          "name": "aggregated_table",
          "tier": "core"
        }
      ],
      "task": "get_polarization_field"
    },
    {
      "blocked": false,
      "capabilities": {
        "automatic_parallel": true,
        "data_sources": [],
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        "estimated_frame_bytes": 8388608,
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        "shape": "independent_frame_map",
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          "threads"
        ],
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        "thread_safe": false
      },
      "class": "reaxkit.analysis.trajectory.rdf.RDFTask",
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      "public_result_fields": [
        "table",
        "request"
      ],
      "required_data": "TrajectoryData",
      "result_class": "RDFResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_rdf"
    },
    {
      "blocked": false,
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        "data_sources": [],
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        "needs_reference": false,
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        "shape": "independent_frame_map",
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          "threads"
        ],
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        "thread_safe": false
      },
      "class": "reaxkit.analysis.trajectory.rdf.RDFPropertyTask",
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      "public_result_fields": [
        "table",
        "request"
      ],
      "required_data": "TrajectoryData",
      "result_class": "RDFPropertyResult",
      "streaming": true,
      "tables": [
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          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_rdf_property"
    },
    {
      "blocked": false,
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        "shape": "independent_frame_map",
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        ],
        "supports_selective_frames": true,
        "thread_safe": false
      },
      "class": "reaxkit.analysis.trajectory.voronoi.VoronoiGeometryPyvoroTask",
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      "public_result_fields": [
        "table",
        "request"
      ],
      "required_data": "TrajectoryData",
      "result_class": "VoronoiGeometryResult",
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          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_voronoi_geometry_pyvoro"
    },
    {
      "blocked": false,
      "capabilities": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 8388608,
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        "needs_reference": false,
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        "shape": "independent_frame_map",
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          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "class": "reaxkit.analysis.trajectory.voronoi.VoronoiGeometryScipyTask",
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      "public_result_fields": [
        "table",
        "request"
      ],
      "required_data": "TrajectoryData",
      "result_class": "VoronoiGeometryResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_voronoi_geometry_scipy"
    },
    {
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        "automatic_parallel": true,
        "data_sources": [],
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        "estimated_frame_bytes": 8388608,
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        "needs_reference": false,
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        "shape": "independent_frame_map",
        "supported_backends": [
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        ],
        "supports_selective_frames": true,
        "thread_safe": false
      },
      "class": "reaxkit.analysis.trajectory.voronoi.VoronoiPyvoroTask",
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        "table",
        "request"
      ],
      "required_data": "TrajectoryData",
      "result_class": "VoronoiResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_voronoi_pyvoro"
    },
    {
      "blocked": false,
      "capabilities": {
        "automatic_parallel": true,
        "data_sources": [],
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        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
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        "shape": "independent_frame_map",
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          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "class": "reaxkit.analysis.trajectory.voronoi.VoronoiScipyTask",
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      "public_result_fields": [
        "table",
        "request"
      ],
      "required_data": "TrajectoryData",
      "result_class": "VoronoiResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task": "get_voronoi_scipy"
    },
    {
      "blocked": false,
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        "automatic_parallel": true,
        "data_sources": [],
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        "max_workers": null,
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        "shape": "streaming_reduction",
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          "threads"
        ],
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        "thread_safe": false
      },
      "class": "reaxkit.analysis.molecular_analysis.isomer_representative_detection.IsomerRepresentativeDetectionTask",
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        "table",
        "records",
        "request"
      ],
      "required_data": "ConnectivityTrajectoryData",
      "result_class": "IsomerRepresentativeDetectionResult",
      "streaming": true,
      "tables": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
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      ],
      "task": "isomer_representative_detection"
    },
    {
      "blocked": false,
      "capabilities": {
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        "data_sources": [],
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        "estimated_frame_bytes": 1048576,
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        "needs_reference": false,
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        "shape": "independent_frame_map",
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          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "class": "reaxkit.analysis.timeseries.timeseries.MolecularFrequencySeriesTask",
      "execution_note": "Shared bounded map; automatic threading awaits a demonstrated benchmark benefit.",
      "public_result_fields": [
        "request",
        "table"
      ],
      "required_data": "MolecularAnalysisData",
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      "streaming": true,
      "tables": [
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          "default_enabled": true,
          "filename": "result.csv",
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          "legacy_filename": "result.csv",
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          "tier": "core"
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      ],
      "task": "molecular_frequency_series"
    },
    {
      "blocked": false,
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        "estimated_frame_bytes": 1048576,
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          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "class": "reaxkit.analysis.timeseries.timeseries.MolecularTotalsSeriesTask",
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        "table"
      ],
      "required_data": "MolecularAnalysisData",
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      "tables": [
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          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
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      ],
      "task": "molecular_totals_series"
    },
    {
      "blocked": false,
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        "supports_selective_frames": false,
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        "formula_table",
        "isomer_table",
        "molecule_table",
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      "required_data": "GeometryData",
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      "tables": [
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          "legacy_filename": "table.csv",
          "name": "table",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "formula_table.csv",
          "format": "csv",
          "legacy_filename": "formula_table.csv",
          "name": "formula_table",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "isomer_table.csv",
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          "legacy_filename": "isomer_table.csv",
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          "tier": "core"
        },
        {
          "default_enabled": true,
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          "legacy_filename": "molecule_table.csv",
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      ],
      "task": "molecule_isomer_detection"
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    {
      "blocked": false,
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      },
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        "request"
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      "required_data": "ForceFieldOptimizationDiagnosticBundleData",
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      "streaming": false,
      "tables": [
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      ],
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    {
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      "class": "reaxkit.analysis.force_field.diagnostic_beeswarm.FFieldOptimizationDiagnosticBeeswarmTask",
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        "excluded_parameters",
        "request"
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      "required_data": "ForceFieldOptimizationDiagnosticPlotData",
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      "tables": [
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          "tier": "core"
        },
        {
          "default_enabled": true,
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          "format": "csv",
          "legacy_filename": "parameters.csv",
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          "tier": "core"
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      ],
      "task": "parameter_optimization_diagnostic_beeswarm"
    },
    {
      "blocked": false,
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      "outputs": [],
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      "workflow": "reaxkit.workflows.ferroelectrics.switching_kinetics.nls_workflow",
      "workflow_output_sites": []
    },
    {
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      "command": "fit-snng-switching",
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      },
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      "workflow": "reaxkit.workflows.ferroelectrics.switching_kinetics.snng_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [
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      "workflow": "reaxkit.workflows.ferroelectrics.switching_kinetics.comparison_workflow",
      "workflow_output_sites": []
    },
    {
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          "threads"
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        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
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    {
      "aliases": [],
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          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
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          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "force_field_optimization",
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      "workflow_output_sites": []
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    {
      "aliases": [],
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          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
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      "kind": "analysis",
      "output_resolution": "task_result_tables",
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          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
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      ],
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      "workflow": null,
      "workflow_output_sites": []
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      "aliases": [],
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          "threads"
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        "supports_selective_frames": false,
        "thread_safe": false
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      "kind": "analysis",
      "output_resolution": "task_result_tables",
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        {
          "default_enabled": true,
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          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
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      ],
      "task_inventory": "force_field_optimization_report",
      "workflow": null,
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    {
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        "supports_selective_frames": false,
        "thread_safe": false
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      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
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          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
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      ],
      "task_inventory": "force_field_optimization_report_bulk_modulus",
      "workflow": null,
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "force_field_optimization_report_eos",
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        "estimated_frame_bytes": null,
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        "reference_fields": [],
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          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
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      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "force_field_optimization_report_eos",
      "workflow": null,
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "force_field_optimization_report_restraints",
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        "estimated_frame_bytes": null,
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        "reference_fields": [],
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        "shape": "single",
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          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
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          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
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      "workflow": null,
      "workflow_output_sites": []
    },
    {
      "aliases": [],
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      "command": "fort7",
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      "workflow": "reaxkit.workflows.per_file.fort7_workflow",
      "workflow_output_sites": [
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          "expression": "write_workflow_csv(table, output, index=False)",
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        {
          "expression": "write_workflow_csv(table, output, index=bool(args.wide))",
          "line": 123,
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          "writer": "write_workflow_csv"
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      ]
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      "workflow": "reaxkit.workflows.meta.manage_workspace_workflow",
      "workflow_output_sites": []
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      "workflow_output_sites": [
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      ]
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "geometry_optimization_data",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "single",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "geometry_optimization_data",
      "workflow": null,
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "get_basal_plane_displacement_dipole",
        "basal-plane-dipole"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-basal-plane-displacement-dipole",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "basal_plane_dipole.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_dipole.csv",
          "name": "basal_plane_dipole",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "basal_plane_ions.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_ions.csv",
          "name": "basal_plane_ions",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "basal_plane_dipole_summary.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_dipole_summary.csv",
          "name": "basal_plane_dipole_summary",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "basal_plane_dipole_poled_counts.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_dipole_poled_counts.csv",
          "name": "basal_plane_dipole_poled_counts",
          "tier": "core"
        }
      ],
      "task_inventory": "get-basal-plane-displacement-dipole",
      "workflow": "reaxkit.workflows.ferroelectrics.basal_plane_displacement_for_dipole_moment.dipole_workflow",
      "workflow_output_sites": [
        {
          "expression": "write_workflow_tables({dipoles: result.table, ions: result.ions, summary: result.summary}, args=args, summary=(summary.name,))",
          "line": 94,
          "tier": "declared",
          "writer": "write_workflow_tables"
        }
      ]
    },
    {
      "aliases": [
        "get_basal_plane_displacement_local_polarization",
        "basal-plane-local-polarization"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-basal-plane-displacement-local-polarization",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "basal_plane_local_polarization.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_local_polarization.csv",
          "name": "basal_plane_local_polarization",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "basal_plane_local_polarization_summary.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_local_polarization_summary.csv",
          "name": "basal_plane_local_polarization_summary",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "basal_plane_local_polarization_poled_counts.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_local_polarization_poled_counts.csv",
          "name": "basal_plane_local_polarization_poled_counts",
          "tier": "core"
        }
      ],
      "task_inventory": "get-basal-plane-displacement-local-polarization",
      "workflow": "reaxkit.workflows.ferroelectrics.basal_plane_displacement_for_dipole_moment.local_polarization_workflow",
      "workflow_output_sites": [
        {
          "expression": "figure.savefig(path, dpi=int(dpi), bbox_inches='tight')",
          "line": 287,
          "tier": "core_compatibility",
          "writer": "savefig"
        },
        {
          "expression": "figure.savefig(path, dpi=int(dpi), bbox_inches='tight')",
          "line": 338,
          "tier": "core_compatibility",
          "writer": "savefig"
        },
        {
          "expression": "write_workflow_tables({local: result.table, summary: result.summary, dipoles: result.dipole_result.table, ions: result.dipole_result.ions}, args=args, summary=(summary.name,))",
          "line": 357,
          "tier": "declared",
          "writer": "write_workflow_tables"
        }
      ]
    },
    {
      "aliases": [
        "get_basal_plane_displacement_polarization",
        "basal-plane-polarization"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-basal-plane-displacement-polarization",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "basal_plane_polarization.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_polarization.csv",
          "name": "basal_plane_polarization",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "basal_plane_polarization_summary.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_polarization_summary.csv",
          "name": "basal_plane_polarization_summary",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "basal_plane_polarization_poled_counts.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_polarization_poled_counts.csv",
          "name": "basal_plane_polarization_poled_counts",
          "tier": "core"
        }
      ],
      "task_inventory": "get-basal-plane-displacement-polarization",
      "workflow": "reaxkit.workflows.ferroelectrics.basal_plane_displacement_for_dipole_moment.polarization_workflow",
      "workflow_output_sites": [
        {
          "expression": "write_workflow_tables({dipoles: result.dipole_result.table, ions: result.dipole_result.ions, bins: result.table, summary: result.summary}, args=args, summary=(summary.name,))",
          "line": 138,
          "tier": "declared",
          "writer": "write_workflow_tables"
        }
      ]
    },
    {
      "aliases": [
        "get_basal_plane_displacement_projected_polarity",
        "basal-plane-projected-polarity"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-basal-plane-displacement-projected-polarity",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": true,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "basal_plane_projected_polarity_2d.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_projected_polarity_2d.csv",
          "name": "basal_plane_projected_polarity_2d",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "basal_plane_projected_polarity_kymograph.csv",
          "format": "csv",
          "legacy_filename": "basal_plane_projected_polarity_kymograph.csv",
          "name": "basal_plane_projected_polarity_kymograph",
          "tier": "core"
        },
        {
          "default_enabled": false,
          "filename": "basal_plane_projected_polarity_centers.parquet",
          "format": "parquet",
          "legacy_filename": "basal_plane_projected_polarity_centers.csv",
          "name": "basal_plane_projected_polarity_centers",
          "tier": "detail"
        }
      ],
      "task_inventory": "get-basal-plane-displacement-projected-polarity",
      "workflow": "reaxkit.workflows.ferroelectrics.basal_plane_displacement_for_dipole_moment.projected_polarity_workflow",
      "workflow_output_sites": [
        {
          "expression": "figure.savefig(path, dpi=int(dpi), bbox_inches='tight')",
          "line": 230,
          "tier": "core_compatibility",
          "writer": "savefig"
        },
        {
          "expression": "figure.savefig(destination, dpi=int(dpi), bbox_inches='tight')",
          "line": 268,
          "tier": "core_compatibility",
          "writer": "savefig"
        },
        {
          "expression": "ArtifactSpec('centers', centers.name, 'detail', bool(args.write_centers), centers_format, True)",
          "line": 287,
          "tier": "declared",
          "writer": "ArtifactSpec"
        },
        {
          "expression": "ArtifactSpec('projected', projected.name, 'core', True, 'csv', True)",
          "line": 288,
          "tier": "declared",
          "writer": "ArtifactSpec"
        },
        {
          "expression": "ArtifactSpec('kymograph', kymograph.name, 'core', True, 'csv', True)",
          "line": 289,
          "tier": "declared",
          "writer": "ArtifactSpec"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get-control",
      "execution": {
        "shape": "single",
        "thread_safe": false
      },
      "kind": "generator",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.control_workflow",
      "workflow_output_sites": [
        {
          "expression": "prepare_generator_output(args, command=MAKE_CONTROL_COMMAND, output_value=str(getattr(args, 'output', 'control')))",
          "line": 348,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "prepare_generator_output(args, command=WRITE_CONTROL_COMMAND, output_value=str(getattr(args, 'output', 'control')))",
          "line": 378,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get-control_data",
      "execution": {
        "shape": "single",
        "thread_safe": false
      },
      "kind": "generator",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.control_workflow",
      "workflow_output_sites": [
        {
          "expression": "prepare_generator_output(args, command=MAKE_CONTROL_COMMAND, output_value=str(getattr(args, 'output', 'control')))",
          "line": 348,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "prepare_generator_output(args, command=WRITE_CONTROL_COMMAND, output_value=str(getattr(args, 'output', 'control')))",
          "line": 378,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        }
      ]
    },
    {
      "aliases": [
        "get_dielectric_constant",
        "dielectric-constant"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-dielectric-constant",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "global",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "table.csv",
          "format": "csv",
          "legacy_filename": "table.csv",
          "name": "table",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "autocorrelation.csv",
          "format": "csv",
          "legacy_filename": "autocorrelation.csv",
          "name": "autocorrelation",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "summary.csv",
          "format": "csv",
          "legacy_filename": "summary.csv",
          "name": "summary",
          "tier": "core"
        }
      ],
      "task_inventory": "get-dielectric-constant",
      "workflow": "reaxkit.workflows.electrostatics.dielectric_constant_workflow",
      "workflow_output_sites": [
        {
          "expression": "fig.savefig(output, dpi=200)",
          "line": 294,
          "tier": "core_compatibility",
          "writer": "savefig"
        }
      ]
    },
    {
      "aliases": [
        "get_dipole",
        "dipole"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-dipole",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get-dipole",
      "workflow": "reaxkit.workflows.electrostatics.electrostatics_workflow",
      "workflow_output_sites": [
        {
          "expression": "summary_path.write_text(_summary_text(result), encoding='utf-8')",
          "line": 791,
          "tier": "core_compatibility",
          "writer": "write_text"
        }
      ]
    },
    {
      "aliases": [
        "get_ffield_opt_report"
      ],
      "artifact_policy": "workflow_public_outputs",
      "command": "get-ffield-opt-report",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.force_field_opt.get_ffield_opt_report",
      "workflow_output_sites": [
        {
          "expression": "manifest_path.write_text(json.dumps(manifest, indent=2, sort_keys=True), encoding='utf-8')",
          "line": 295,
          "tier": "core_compatibility",
          "writer": "write_text"
        }
      ]
    },
    {
      "aliases": [
        "get_hbn_reference_local_polarization",
        "hbn-reference-local-polarization"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-hbn-reference-local-polarization",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "hbn_reference_local_polarization.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_local_polarization.csv",
          "name": "hbn_reference_local_polarization",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "hbn_reference_local_polarization_summary.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_local_polarization_summary.csv",
          "name": "hbn_reference_local_polarization_summary",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "hbn_reference_cell_polarization.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_cell_polarization.csv",
          "name": "hbn_reference_cell_polarization",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "hbn_reference_cell_polarization_summary.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_cell_polarization_summary.csv",
          "name": "hbn_reference_cell_polarization_summary",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "hbn_reference_layer_polarization.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_layer_polarization.csv",
          "name": "hbn_reference_layer_polarization",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "hbn_reference_layer_polarization_summary.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_layer_polarization_summary.csv",
          "name": "hbn_reference_layer_polarization_summary",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "hbn_reference_local_polarization_poled_counts.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_local_polarization_poled_counts.csv",
          "name": "hbn_reference_local_polarization_poled_counts",
          "tier": "core"
        }
      ],
      "task_inventory": "get-hbn-reference-local-polarization",
      "workflow": "reaxkit.workflows.ferroelectrics.hbn_reference.local_polarization_workflow",
      "workflow_output_sites": [
        {
          "expression": "figure.savefig(path, dpi=int(dpi), bbox_inches='tight')",
          "line": 324,
          "tier": "core_compatibility",
          "writer": "savefig"
        },
        {
          "expression": "figure.savefig(path, dpi=int(dpi), bbox_inches='tight')",
          "line": 378,
          "tier": "core_compatibility",
          "writer": "savefig"
        },
        {
          "expression": "write_workflow_tables(tables, args=args, summary=(summary_path.name, cell_summary_path.name, layer_summary_path.name), details=(displacement_path.name,), enabled_details=(displacement_path.name,) if args.write_displacements else ())",
          "line": 409,
          "tier": "declared",
          "writer": "write_workflow_tables"
        }
      ]
    },
    {
      "aliases": [
        "get_hbn_reference_polarization",
        "hbn-reference-polarization"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-hbn-reference-polarization",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "hbn_reference_polarization.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_polarization.csv",
          "name": "hbn_reference_polarization",
          "tier": "core"
        },
        {
          "default_enabled": false,
          "filename": "hbn_reference_displacements.parquet",
          "format": "parquet",
          "legacy_filename": "hbn_reference_displacements.csv",
          "name": "hbn_reference_displacements",
          "tier": "detail"
        },
        {
          "default_enabled": true,
          "filename": "hbn_reference_polarization_poled_counts.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_polarization_poled_counts.csv",
          "name": "hbn_reference_polarization_poled_counts",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "hbn_reference_mapping.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_mapping.csv",
          "name": "hbn_reference_mapping",
          "tier": "core"
        }
      ],
      "task_inventory": "get-hbn-reference-polarization",
      "workflow": "reaxkit.workflows.ferroelectrics.hbn_reference.polarization_workflow",
      "workflow_output_sites": [
        {
          "expression": "write_workflow_tables(tables, args=args, details=(displacement_path.name,), enabled_details=(displacement_path.name,) if args.write_displacements else ())",
          "line": 254,
          "tier": "declared",
          "writer": "write_workflow_tables"
        }
      ]
    },
    {
      "aliases": [
        "get_hbn_reference_projected_polarity",
        "hbn-reference-projected-polarity"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-hbn-reference-projected-polarity",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": true,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "hbn_reference_projected_polarity_2d.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_projected_polarity_2d.csv",
          "name": "hbn_reference_projected_polarity_2d",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "hbn_reference_projected_polarity_kymograph.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_projected_polarity_kymograph.csv",
          "name": "hbn_reference_projected_polarity_kymograph",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "hbn_reference_projected_polarity_whole_slab_summary.csv",
          "format": "csv",
          "legacy_filename": "hbn_reference_projected_polarity_whole_slab_summary.csv",
          "name": "hbn_reference_projected_polarity_whole_slab_summary",
          "tier": "summary"
        },
        {
          "default_enabled": false,
          "filename": "hbn_reference_projected_polarity_centers.parquet",
          "format": "parquet",
          "legacy_filename": "hbn_reference_projected_polarity_centers.csv",
          "name": "hbn_reference_projected_polarity_centers",
          "tier": "detail"
        }
      ],
      "task_inventory": "get-hbn-reference-projected-polarity",
      "workflow": "reaxkit.workflows.ferroelectrics.hbn_reference.projected_polarity_workflow",
      "workflow_output_sites": [
        {
          "expression": "figure.savefig(path, dpi=int(dpi), bbox_inches='tight')",
          "line": 276,
          "tier": "core_compatibility",
          "writer": "savefig"
        },
        {
          "expression": "figure.savefig(destination, dpi=int(dpi), bbox_inches='tight')",
          "line": 318,
          "tier": "core_compatibility",
          "writer": "savefig"
        },
        {
          "expression": "ArtifactSpec('centers', centers_path.name, 'detail', bool(args.write_centers), centers_format, True)",
          "line": 340,
          "tier": "declared",
          "writer": "ArtifactSpec"
        },
        {
          "expression": "ArtifactSpec('projected', projected_path.name, 'core', True, 'csv', True)",
          "line": 341,
          "tier": "declared",
          "writer": "ArtifactSpec"
        },
        {
          "expression": "ArtifactSpec('kymograph', kymograph_path.name, 'core', True, 'csv', True)",
          "line": 342,
          "tier": "declared",
          "writer": "ArtifactSpec"
        },
        {
          "expression": "ArtifactSpec('whole_slab_summary', whole_slab_summary_path.name, 'summary', True, 'csv', True)",
          "line": 343,
          "tier": "declared",
          "writer": "ArtifactSpec"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get-optimized-ffield",
      "execution": {
        "shape": "single",
        "thread_safe": false
      },
      "kind": "generator",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.fort83_workflow",
      "workflow_output_sites": [
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 110,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get-optimized-ffield-fort83",
      "execution": {
        "shape": "single",
        "thread_safe": false
      },
      "kind": "generator",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.fort83_workflow",
      "workflow_output_sites": [
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 110,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get-optimized-force-field-fort83",
      "execution": {
        "shape": "single",
        "thread_safe": false
      },
      "kind": "generator",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.fort83_workflow",
      "workflow_output_sites": [
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 110,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get-params",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.params_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "polarization"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-polarization",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get-polarization",
      "workflow": "reaxkit.workflows.electrostatics.electrostatics_workflow",
      "workflow_output_sites": [
        {
          "expression": "summary_path.write_text(_summary_text(result), encoding='utf-8')",
          "line": 791,
          "tier": "core_compatibility",
          "writer": "write_text"
        }
      ]
    },
    {
      "aliases": [
        "get_potential_and_electric_field",
        "reaxff-local-field"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-potential-and-electric-field",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "probe_average.csv",
          "format": "csv",
          "legacy_filename": "probe_average.csv",
          "name": "probe_average",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "coulomb_per_atom.csv",
          "format": "csv",
          "legacy_filename": "coulomb_per_atom.csv",
          "name": "coulomb_per_atom",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "coulomb_totals.csv",
          "format": "csv",
          "legacy_filename": "coulomb_totals.csv",
          "name": "coulomb_totals",
          "tier": "core"
        }
      ],
      "task_inventory": "get-potential-and-electric-field",
      "workflow": "reaxkit.workflows.electrostatics.potential_and_electric_field.potential_and_electric_field_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "get_three_folded_wurtzite_neighbors",
        "three-folded-wurtzite-neighbors"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-three-folded-wurtzite-neighbors",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "centers.csv",
          "format": "csv",
          "legacy_filename": "centers.csv",
          "name": "centers",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "neighbors.csv",
          "format": "csv",
          "legacy_filename": "neighbors.csv",
          "name": "neighbors",
          "tier": "core"
        }
      ],
      "task_inventory": "get-three-folded-wurtzite-neighbors",
      "workflow": "reaxkit.workflows.ferroelectrics.three_folded_wurtzite.neighbors_workflow",
      "workflow_output_sites": [
        {
          "expression": "write_workflow_tables({centers_path: result.csv_tables['centers'], neighbors_path: result.csv_tables['neighbors']}, args=args)",
          "line": 85,
          "tier": "declared",
          "writer": "write_workflow_tables"
        }
      ]
    },
    {
      "aliases": [
        "get_three_folded_wurtzite_polarity",
        "three-folded-wurtzite-polarity"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-three-folded-wurtzite-polarity",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "polarity.csv",
          "format": "csv",
          "legacy_filename": "polarity.csv",
          "name": "polarity",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "polarity_summary.csv",
          "format": "csv",
          "legacy_filename": "polarity_summary.csv",
          "name": "polarity_summary",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "proton_proximity_summary.csv",
          "format": "csv",
          "legacy_filename": "proton_proximity_summary.csv",
          "name": "proton_proximity_summary",
          "tier": "core"
        }
      ],
      "task_inventory": "get-three-folded-wurtzite-polarity",
      "workflow": "reaxkit.workflows.ferroelectrics.three_folded_wurtzite.polarity_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "get_three_folded_wurtzite_polarization",
        "three-folded-wurtzite-polarization"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-three-folded-wurtzite-polarization",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "binned_polarization.csv",
          "format": "csv",
          "legacy_filename": "binned_polarization.csv",
          "name": "binned_polarization",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "polarization_summary.csv",
          "format": "csv",
          "legacy_filename": "polarization_summary.csv",
          "name": "polarization_summary",
          "tier": "core"
        }
      ],
      "task_inventory": "get-three-folded-wurtzite-polarization",
      "workflow": "reaxkit.workflows.ferroelectrics.three_folded_wurtzite.polarization_workflow",
      "workflow_output_sites": [
        {
          "expression": "figure.savefig(path, dpi=int(dpi), bbox_inches='tight')",
          "line": 193,
          "tier": "core_compatibility",
          "writer": "savefig"
        },
        {
          "expression": "write_workflow_tables({bins_path: result.table, summary_path: result.summary}, args=args, summary=(summary_path.name,))",
          "line": 210,
          "tier": "declared",
          "writer": "write_workflow_tables"
        }
      ]
    },
    {
      "aliases": [
        "get_wurtzite_neighbors",
        "wurtzite-neighbors"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-wurtzite-neighbors",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "centers.csv",
          "format": "csv",
          "legacy_filename": "centers.csv",
          "name": "centers",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "neighbors.csv",
          "format": "csv",
          "legacy_filename": "neighbors.csv",
          "name": "neighbors",
          "tier": "core"
        }
      ],
      "task_inventory": "get-wurtzite-neighbors",
      "workflow": "reaxkit.workflows.ferroelectrics.four_folded_wurtzite.neighbors_workflow",
      "workflow_output_sites": [
        {
          "expression": "write_workflow_tables({centers_path: result.csv_tables['centers'], neighbors_path: result.csv_tables['neighbors']}, args=args)",
          "line": 76,
          "tier": "declared",
          "writer": "write_workflow_tables"
        }
      ]
    },
    {
      "aliases": [
        "get_wurtzite_polarity",
        "wurtzite-polarity"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get-wurtzite-polarity",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "polarity.csv",
          "format": "csv",
          "legacy_filename": "polarity.csv",
          "name": "polarity",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "polarity_summary.csv",
          "format": "csv",
          "legacy_filename": "polarity_summary.csv",
          "name": "polarity_summary",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "proton_proximity_summary.csv",
          "format": "csv",
          "legacy_filename": "proton_proximity_summary.csv",
          "name": "proton_proximity_summary",
          "tier": "core"
        }
      ],
      "task_inventory": "get-wurtzite-polarity",
      "workflow": "reaxkit.workflows.ferroelectrics.four_folded_wurtzite.polarity_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_a",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_a",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "active_site_events",
        "active-site-events",
        "get-active-site-events"
      ],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_active_site_events",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.active_site_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "active_site_structural",
        "active-site-structural",
        "get-active-site-structural"
      ],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_active_site_structural",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.active_site_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_alpha",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_alpha",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_b",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_b",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_beta",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_beta",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "binned_dynamic_charges",
        "binned-dynamic-charges"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get_binned_dynamic_charges",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [
          0
        ],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "binned_dynamic_charge.csv",
          "format": "csv",
          "legacy_filename": "binned_dynamic_charge.csv",
          "name": "binned_dynamic_charge",
          "tier": "core"
        }
      ],
      "task_inventory": "get_binned_dynamic_charges",
      "workflow": "reaxkit.workflows.ferroelectrics.binned_dynamic_charge_workflow",
      "workflow_output_sites": [
        {
          "expression": "write_workflow_tables({csv_path: result.table}, args=args)",
          "line": 134,
          "tier": "declared",
          "writer": "write_workflow_tables"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_bond_events",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "ordered_stateful_stream",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_bond_events",
      "workflow": "reaxkit.workflows.connectivity_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_c",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_c",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_cell_dimensions",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_cell_dimensions",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_charge",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_charge",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "charge_vs_electric_field",
        "charge-field"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get_charge_vs_electric_field",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 1048576,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": true,
        "reference_fields": [],
        "reference_frames": [
          0
        ],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "charge_vs_electric_field.csv",
          "format": "csv",
          "legacy_filename": "charge_vs_electric_field.csv",
          "name": "charge_vs_electric_field",
          "tier": "core"
        }
      ],
      "task_inventory": "get_charge_vs_electric_field",
      "workflow": "reaxkit.workflows.ferroelectrics.charge_field_workflow",
      "workflow_output_sites": [
        {
          "expression": "figure.savefig(destination, dpi=int(dpi), bbox_inches='tight')",
          "line": 228,
          "tier": "core_compatibility",
          "writer": "savefig"
        },
        {
          "expression": "write_workflow_csv(result.table, destination, index=False)",
          "line": 238,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(result.table, csv_path, index=False)",
          "line": 271,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_connection_list",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_connection_list",
      "workflow": "reaxkit.workflows.connectivity_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_connection_stats",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "streaming_reduction",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_connection_stats",
      "workflow": "reaxkit.workflows.connectivity_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_connection_table",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "single",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_connection_table",
      "workflow": "reaxkit.workflows.connectivity_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_control_data",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "single",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_control_data",
      "workflow": null,
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_coordination",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_coordination",
      "workflow": "reaxkit.workflows.connectivity_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_density",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_density",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "diffusivity",
        "get-diffusivity",
        "diffusion-coefficient",
        "diffusion_coefficient"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get_diffusivity",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "global",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_diffusivity",
      "workflow": "reaxkit.workflows.trajectory_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_dihedral",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_dihedral",
      "workflow": "reaxkit.workflows.trajectory_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_displacement",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_displacement",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_dominant_species",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 1048576,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_dominant_species",
      "workflow": "reaxkit.workflows.molecular_analysis_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "dynamic_charge_changes",
        "dynamic-charge-changes"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "get_dynamic_charge_changes",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [
          0
        ],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "summary_per_atom.csv",
          "format": "csv",
          "legacy_filename": "summary_per_atom.csv",
          "name": "summary_per_atom",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "summary_per_frame_for_all_atoms.csv",
          "format": "csv",
          "legacy_filename": "summary_per_frame_for_all_atoms.csv",
          "name": "summary_per_frame_for_all_atoms",
          "tier": "core"
        },
        {
          "default_enabled": true,
          "filename": "summary_per_frame_per_atom_type.csv",
          "format": "csv",
          "legacy_filename": "summary_per_frame_per_atom_type.csv",
          "name": "summary_per_frame_per_atom_type",
          "tier": "core"
        }
      ],
      "task_inventory": "get_dynamic_charge_changes",
      "workflow": "reaxkit.workflows.ferroelectrics.dynamic_charge_workflow",
      "workflow_output_sites": [
        {
          "expression": "ArtifactSpec(name, name + '.csv', 'core', True, 'csv')",
          "line": 120,
          "tier": "declared",
          "writer": "ArtifactSpec"
        },
        {
          "expression": "ArtifactSpec('charges', str(Path(detail_name).with_suffix('.' + detail_format)), 'detail', enabled, detail_format, True)",
          "line": 122,
          "tier": "declared",
          "writer": "ArtifactSpec"
        },
        {
          "expression": "figure.savefig(destination, dpi=int(dpi), bbox_inches='tight')",
          "line": 371,
          "tier": "core_compatibility",
          "writer": "savefig"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_elapsed_time",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_elapsed_time",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_electric_field",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_electric_field",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_energy_min_summary_data",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.ffield_workflow",
      "workflow_output_sites": [
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 106,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "workflow_csv_rows(out, ['entry_index', 'label', 'formatted_block'])",
          "line": 115,
          "tier": "core_compatibility",
          "writer": "workflow_csv_rows"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 162,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 171,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 207,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 845,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "write_workflow_csv(table, out_path / f'{section}_{suffix}.csv', index=True)",
          "line": 1281,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_eregime",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_eregime",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_ffield_data",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.ffield_workflow",
      "workflow_output_sites": [
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 106,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "workflow_csv_rows(out, ['entry_index', 'label', 'formatted_block'])",
          "line": 115,
          "tier": "core_compatibility",
          "writer": "workflow_csv_rows"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 162,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 171,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 207,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 845,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "write_workflow_csv(table, out_path / f'{section}_{suffix}.csv', index=True)",
          "line": 1281,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_ffield_diagnostic_data",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.ffield_workflow",
      "workflow_output_sites": [
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 106,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "workflow_csv_rows(out, ['entry_index', 'label', 'formatted_block'])",
          "line": 115,
          "tier": "core_compatibility",
          "writer": "workflow_csv_rows"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 162,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 171,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 207,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 845,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "write_workflow_csv(table, out_path / f'{section}_{suffix}.csv', index=True)",
          "line": 1281,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_ffield_diagnostics_evolution",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.ffield_workflow",
      "workflow_output_sites": [
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 106,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "workflow_csv_rows(out, ['entry_index', 'label', 'formatted_block'])",
          "line": 115,
          "tier": "core_compatibility",
          "writer": "workflow_csv_rows"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 162,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 171,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 207,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 845,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "write_workflow_csv(table, out_path / f'{section}_{suffix}.csv', index=True)",
          "line": 1281,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_ffield_diagnostics_sensitivity",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.ffield_workflow",
      "workflow_output_sites": [
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 106,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "workflow_csv_rows(out, ['entry_index', 'label', 'formatted_block'])",
          "line": 115,
          "tier": "core_compatibility",
          "writer": "workflow_csv_rows"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 162,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 171,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 207,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 845,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "write_workflow_csv(table, out_path / f'{section}_{suffix}.csv', index=True)",
          "line": 1281,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [
        "ffield_opt_bulk_modulus"
      ],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_ffield_opt_bulk_modulus",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.ffield_workflow",
      "workflow_output_sites": [
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 106,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "workflow_csv_rows(out, ['entry_index', 'label', 'formatted_block'])",
          "line": 115,
          "tier": "core_compatibility",
          "writer": "workflow_csv_rows"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 162,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 171,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 207,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 845,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "write_workflow_csv(table, out_path / f'{section}_{suffix}.csv', index=True)",
          "line": 1281,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_ffield_opt_eos",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.ffield_workflow",
      "workflow_output_sites": [
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 106,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "workflow_csv_rows(out, ['entry_index', 'label', 'formatted_block'])",
          "line": 115,
          "tier": "core_compatibility",
          "writer": "workflow_csv_rows"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 162,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 171,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 207,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 845,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "write_workflow_csv(table, out_path / f'{section}_{suffix}.csv', index=True)",
          "line": 1281,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_ffield_opt_plots",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.force_field_opt.get_ffield_opt_plots",
      "workflow_output_sites": [
        {
          "expression": "write_workflow_csv(eos_result.table, eos_csv, index=False)",
          "line": 619,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(restraint_result.table, restraint_csv, index=False)",
          "line": 620,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(heatfo_table, heatfo_csv, index=False)",
          "line": 621,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(bond_table, bond_csv, index=False)",
          "line": 622,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(angle_table, angle_csv, index=False)",
          "line": 623,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(other_curve_table, other_curve_csv, index=False)",
          "line": 624,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(charge_table, charge_csv, index=False)",
          "line": 625,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(cell_parameter_table, cell_parameter_csv, index=False)",
          "line": 626,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(geometry_target_table, geometry_target_csv, index=False)",
          "line": 627,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(energy_curve_table, energy_curve_csv, index=False)",
          "line": 628,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(energy_difference_table, energy_difference_csv, index=False)",
          "line": 629,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(single_energy_table, single_energy_csv, index=False)",
          "line": 630,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(reaction_energy_table, reaction_energy_csv, index=False)",
          "line": 631,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "write_workflow_csv(not_plotted_table, not_plotted_csv, index=False)",
          "line": 632,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        },
        {
          "expression": "summary_path.write_text(summary_text + '\\n', encoding='utf-8')",
          "line": 772,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "settings_path.write_text(json.dumps(settings, indent=2, sort_keys=True), encoding='utf-8')",
          "line": 816,
          "tier": "core_compatibility",
          "writer": "write_text"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_ffield_opt_progress_data",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.ffield_workflow",
      "workflow_output_sites": [
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 106,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "workflow_csv_rows(out, ['entry_index', 'label', 'formatted_block'])",
          "line": 115,
          "tier": "core_compatibility",
          "writer": "workflow_csv_rows"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 162,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 171,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 207,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 845,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "write_workflow_csv(table, out_path / f'{section}_{suffix}.csv', index=True)",
          "line": 1281,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_ffield_opt_results",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.ffield_workflow",
      "workflow_output_sites": [
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 106,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "workflow_csv_rows(out, ['entry_index', 'label', 'formatted_block'])",
          "line": 115,
          "tier": "core_compatibility",
          "writer": "workflow_csv_rows"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 162,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 171,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
          "line": 207,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 845,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "write_workflow_csv(table, out_path / f'{section}_{suffix}.csv', index=True)",
          "line": 1281,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [
        "get-force-field-opt-geo-files"
      ],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_force_field_opt_geo_files",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.force_field_opt.get_force_field_opt_geo_files",
      "workflow_output_sites": [
        {
          "expression": "geo_output.write_text(_block_text(block), encoding='utf-8', newline='')",
          "line": 195,
          "tier": "core_compatibility",
          "writer": "write_text"
        },
        {
          "expression": "xyz_output.write_text(_xyz_text(identifier, atoms), encoding='utf-8', newline='\\n')",
          "line": 196,
          "tier": "core_compatibility",
          "writer": "write_text"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_frames_count",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "single",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [],
      "task_inventory": "get_frames_count",
      "workflow": "reaxkit.workflows.timeseries.get_frames_count",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_gamma",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_gamma",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "get_geometry_optimization",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.timeseries.get_geometry_optimization",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_hybridization",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_hybridization",
      "workflow": "reaxkit.workflows.connectivity_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_kinematics",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "single",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_kinematics",
      "workflow": "reaxkit.workflows.kinematics_workflow",
      "workflow_output_sites": [
        {
          "expression": "write_workflow_csv(merged, out_csv, index=False)",
          "line": 236,
          "tier": "core_compatibility",
          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_largest_molecule_by_mass",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 1048576,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "get_largest_molecule_by_mass",
      "workflow": "reaxkit.workflows.molecular_analysis_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "get_largest_molecule_composition",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 1048576,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
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      "kind": "workflow",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.meta.introspection_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
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      "command": "isomer_representative_detection",
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        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "streaming_reduction",
        "supported_backends": [
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          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
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        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "isomer_representative_detection",
      "workflow": null,
      "workflow_output_sites": []
    },
    {
      "aliases": [],
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      "command": "kinematics",
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      },
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      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.kinematics_workflow",
      "workflow_output_sites": [
        {
          "expression": "write_workflow_csv(merged, out_csv, index=False)",
          "line": 236,
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          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [],
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      "outputs": [],
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      "workflow": "reaxkit.workflows.kinematics_workflow",
      "workflow_output_sites": [
        {
          "expression": "write_workflow_csv(merged, out_csv, index=False)",
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          "writer": "write_workflow_csv"
        }
      ]
    },
    {
      "aliases": [],
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      "command": "kinematics_plot3d",
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      "outputs": [],
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      "workflow": "reaxkit.workflows.kinematics_workflow",
      "workflow_output_sites": [
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          "expression": "write_workflow_csv(merged, out_csv, index=False)",
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          "writer": "write_workflow_csv"
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      ]
    },
    {
      "aliases": [],
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      "command": "largest_molecule_by_mass",
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      "workflow_output_sites": []
    },
    {
      "aliases": [],
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      "workflow": "reaxkit.workflows.molecular_analysis_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
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      "workflow": "reaxkit.workflows.file_tools.addmol_workflow",
      "workflow_output_sites": [
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          "writer": "prepare_generator_output"
        }
      ]
    },
    {
      "aliases": [],
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        "thread_safe": false
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      "output_resolution": "workflow_expressions_and_user_selected_paths",
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      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.charges_workflow",
      "workflow_output_sites": [
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          "line": 103,
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          "writer": "prepare_generator_output"
        }
      ]
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    {
      "aliases": [],
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      "command": "make-control",
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        "thread_safe": false
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      "outputs": [],
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      "workflow": "reaxkit.workflows.file_tools.control_workflow",
      "workflow_output_sites": [
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          "line": 348,
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          "writer": "prepare_generator_output"
        },
        {
          "expression": "prepare_generator_output(args, command=WRITE_CONTROL_COMMAND, output_value=str(getattr(args, 'output', 'control')))",
          "line": 378,
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          "writer": "prepare_generator_output"
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      ]
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    {
      "aliases": [],
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        "thread_safe": false
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      "workflow_output_sites": [
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          "line": 284,
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          "writer": "prepare_generator_output"
        }
      ]
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    {
      "aliases": [],
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      "command": "make-geo",
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        "thread_safe": false
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      "outputs": [],
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      "workflow": "reaxkit.workflows.file_tools.geo_workflow",
      "workflow_output_sites": [
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          "line": 495,
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          "writer": "prepare_generator_output"
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      ]
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    {
      "aliases": [],
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      "command": "make-isomer-trainset",
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      "workflow": "reaxkit.workflows.file_tools.isomer_trainset_workflow",
      "workflow_output_sites": []
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    {
      "aliases": [],
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      "workflow": "reaxkit.workflows.file_tools.jaguar_isomer_workflow",
      "workflow_output_sites": [
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          "writer": "write_text"
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        {
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      ]
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      "workflow_output_sites": []
    },
    {
      "aliases": [],
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      "kind": "generator",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
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      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.jaguar_isomer_workflow",
      "workflow_output_sites": [
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          "expression": "out.write_text(EXAMPLE_CONFIG, encoding='utf-8')",
          "line": 45,
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          "writer": "write_text"
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      ]
    },
    {
      "aliases": [],
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        "thread_safe": false
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      "kind": "generator",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.meta.manage_workspace_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
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        "thread_safe": false
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      "kind": "generator",
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      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.ffield_workflow",
      "workflow_output_sites": [
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          "writer": "write_text"
        },
        {
          "expression": "workflow_csv_rows(out, ['entry_index', 'label', 'formatted_block'])",
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          "writer": "workflow_csv_rows"
        },
        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
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          "writer": "write_text"
        },
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          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
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        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
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        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
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          "writer": "prepare_generator_output"
        },
        {
          "expression": "write_workflow_csv(table, out_path / f'{section}_{suffix}.csv', index=True)",
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          "writer": "write_workflow_csv"
        }
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      "aliases": [],
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      "workflow_output_sites": [
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          "writer": "write_text"
        },
        {
          "expression": "workflow_csv_rows(out, ['entry_index', 'label', 'formatted_block'])",
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          "writer": "workflow_csv_rows"
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        {
          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
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          "expression": "path.write_text('\\n'.join(lines).rstrip() + '\\n', encoding='utf-8')",
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        {
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          "line": 845,
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          "writer": "prepare_generator_output"
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        {
          "expression": "write_workflow_csv(table, out_path / f'{section}_{suffix}.csv', index=True)",
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          "writer": "write_workflow_csv"
        }
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        "reference_fields": [],
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        "requires_contiguous_history": false,
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        "supports_selective_frames": true,
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      "kind": "analysis",
      "output_resolution": "task_result_tables",
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          "default_enabled": true,
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          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
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      "task_inventory": "molecular_frequency_series",
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    {
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        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
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          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "trajectory_displacement_series",
      "workflow": null,
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "declared_task_tables",
      "command": "trajectory_relabel_by_coordination",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 8388608,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "independent_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "trajectory_relabel_by_coordination",
      "workflow": null,
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "trim-xmolout",
      "execution": {
        "shape": "single",
        "thread_safe": false
      },
      "kind": "generator",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.xmolout_workflow",
      "workflow_output_sites": [
        {
          "expression": "prepare_generator_output(args, command=command, output_value=str(args.output))",
          "line": 107,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        }
      ]
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "voronoi",
      "execution": {
        "shape": "global",
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.trajectory_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "write-control",
      "execution": {
        "shape": "single",
        "thread_safe": false
      },
      "kind": "generator",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.control_workflow",
      "workflow_output_sites": [
        {
          "expression": "prepare_generator_output(args, command=MAKE_CONTROL_COMMAND, output_value=str(getattr(args, 'output', 'control')))",
          "line": 348,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        },
        {
          "expression": "prepare_generator_output(args, command=WRITE_CONTROL_COMMAND, output_value=str(getattr(args, 'output', 'control')))",
          "line": 378,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        }
      ]
    },
    {
      "aliases": [
        "write_three_folded_trajectory_with_polarity",
        "three-folded-polarity-extxyz"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "write-three-folded-trajectory-with-polarity",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": true,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "write-three-folded-trajectory-with-polarity",
      "workflow": "reaxkit.workflows.ferroelectrics.three_folded_wurtzite.polarity_trajectory_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "write_trajectory_with_polarity",
        "polarity-extxyz"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "write-trajectory-with-polarity",
      "execution": {
        "automatic_parallel": false,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": 16777216,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": true,
        "reference_fields": [
          "reference_frame"
        ],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "reference_frame_map",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": true,
        "thread_safe": true
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "write-trajectory-with-polarity",
      "workflow": "reaxkit.workflows.ferroelectrics.four_folded_wurtzite.polarity_trajectory_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "write_trajectory_with_potential_and_electric_field",
        "local-field-extxyz"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "write-trajectory-with-potential-and-electric-field",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "ordered_stateful_stream",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "write-trajectory-with-potential-and-electric-field",
      "workflow": "reaxkit.workflows.electrostatics.potential_and_electric_field.trajectory_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [
        "generate_charge_extxyz",
        "charge_extxyz",
        "charge-extended-xyz"
      ],
      "artifact_policy": "declared_task_tables",
      "command": "write_trajectory_with_charges",
      "execution": {
        "automatic_parallel": true,
        "data_sources": [],
        "deterministic_order": true,
        "estimated_frame_bytes": null,
        "estimated_result_bytes": null,
        "max_workers": null,
        "needs_reference": false,
        "reference_fields": [],
        "reference_frames": [],
        "required_fields": [],
        "requires_contiguous_history": false,
        "shape": "ordered_stateful_stream",
        "supported_backends": [
          "serial",
          "threads"
        ],
        "supports_selective_frames": false,
        "thread_safe": false
      },
      "kind": "analysis",
      "output_resolution": "task_result_tables",
      "outputs": [
        {
          "default_enabled": true,
          "filename": "result.csv",
          "format": "csv",
          "legacy_filename": "result.csv",
          "name": "table",
          "tier": "core"
        }
      ],
      "task_inventory": "write_trajectory_with_charges",
      "workflow": "reaxkit.workflows.ferroelectrics.charge_extxyz_workflow",
      "workflow_output_sites": []
    },
    {
      "aliases": [],
      "artifact_policy": "workflow_public_outputs",
      "command": "xtob",
      "execution": {
        "shape": "single",
        "thread_safe": false
      },
      "kind": "generator",
      "output_resolution": "workflow_expressions_and_user_selected_paths",
      "outputs": [],
      "task_inventory": null,
      "workflow": "reaxkit.workflows.file_tools.geo_workflow",
      "workflow_output_sites": [
        {
          "expression": "prepare_generator_output(args, command=canonical, output_value=str(output_value))",
          "line": 495,
          "tier": "core_compatibility",
          "writer": "prepare_generator_output"
        }
      ]
    }
  ],
  "schema_version": 1
}
