Trainset Elastic Geometry Engine Utility
Trainset strained-geometry generation utilities.
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: StrainedGeometrySpec
Represent StrainedGeometrySpec.
Public class used by ReaxFF generator components.
Fields
elastic_xyz : str | Path Dataclass field. bulk_xyz : Optional[str | Path] Dataclass field. elastic_cell : CellSpec Dataclass field. bulk_cell : CellSpec Dataclass field. max_strain_elastic : float Dataclass field. dstrain_elastic : float Dataclass field. max_strain_bulk_linear : float Dataclass field. dstrain_bulk_linear : float Dataclass field. sort_by : Optional[str] Dataclass field.
Class: StrainedGeometryRecord
Represent StrainedGeometryRecord.
Public class used by ReaxFF generator components.
Fields
mode : str Dataclass field. title : str Dataclass field. atoms : Atoms Dataclass field. box_lengths : tuple[float, float, float] Dataclass field. box_angles : tuple[float, float, float] Dataclass field. xyz_filename : str Dataclass field. geo_filename : str Dataclass field.