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Trainset Elastic Energy Engine Utility

Trainset elastic-energy generation utilities.

This module contains pure generation helpers and thin file writers for bulk/elastic trainset targets.

Usage context

  • Template generation: Produce canonical text payloads for ReaxFF artifacts.
  • File writing: Persist generated outputs to disk with stable formatting.
  • Workflow integration: Support higher-level ReaxKit workflow commands.

Class: CellSpec

Represent CellSpec.

Public class used by ReaxFF generator components.

Fields

a : float Dataclass field. b : float Dataclass field. c : float Dataclass field. alpha : float Dataclass field. beta : float Dataclass field. gamma : float Dataclass field.

Method: as_dict

As dict.

Returns:

Type Description
Dict[str, float]

Return value.

Examples:

# Example
as_dict(...)

Class: BulkEnergySpec

Represent BulkEnergySpec.

Public class used by ReaxFF generator components.

Fields

bulk_modulus_gpa : float Dataclass field. bulk_modulus_pressure_derivative : float Dataclass field. max_volumetric_strain_percent : float Dataclass field. cell : CellSpec Dataclass field. linear_strain_step : float Dataclass field. reference_energy : float Dataclass field. weight : float Dataclass field.

Class: ElasticEnergySpec

Represent ElasticEnergySpec.

Public class used by ReaxFF generator components.

Fields

elastic_constants_gpa : Dict[str, float] Dataclass field. max_strain_percent : float Dataclass field. volume_reference_cell : CellSpec Dataclass field. strain_step : float Dataclass field. weight : float Dataclass field.

Class: TrainsetEnergyResult

Represent TrainsetEnergyResult.

Public class used by ReaxFF generator components.

Fields

trainset_text : str Dataclass field. bulk_table : List[Tuple[float, float]] Dataclass field. elastic_tables : Dict[str, List[Tuple[float, float]]] Dataclass field. warnings : List[str] Dataclass field.