Trainset Source Adapter Engine Utility

Source adapter layer for trainset generation.

This keeps workflow code source-agnostic and routes data fetching/generation to source-specific scraper implementations.

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: HeatFoTrainsetRequest

Represent HeatFoTrainsetRequest.

Public class used by ReaxFF generator components.

Fields

out_dir : str | Path Dataclass field. elements : list[str] Dataclass field. material_ids : Optional[list[str]] Dataclass field. references_by_element : Dict[str, HeatFoReferenceSpec] Dataclass field. exact_element_count : bool Dataclass field. api_key : Optional[str] Dataclass field. max_materials : Optional[int] Dataclass field. crystallographic_setting_conversion : str Dataclass field. weight : float Dataclass field. trainset_filename : str Dataclass field. concatenated_geo_filename : str Dataclass field. verbose : bool Dataclass field.

Class: TrainsetSourceAdapter

Bases: Protocol

Represent TrainsetSourceAdapter.

Public class used by ReaxFF generator components.

Method: generate_elastic_settings_yaml_from_material_id

Generate elastic settings yaml from material id.

Parameters:

Name	Type	Description	Default
mat_id	str	Keyword-only parameter.	required
out_yaml	str | Path	Keyword-only parameter.	required
structure_dir	Optional[str | Path]	Keyword-only parameter.	required
bulk_mode	str	Keyword-only parameter.	required
crystallographic_setting_conversion	str	Keyword-only parameter.	required
api_key	Optional[str]	Keyword-only parameter.	required
verbose	bool	Keyword-only parameter.	required

Returns:

Type	Description
Dict[str, str]	Return value.

Examples:

# Example
generate_elastic_settings_yaml_from_material_id(...)

Method: search_material_ids_by_elements

Search material ids by elements.

Parameters:

Name	Type	Description	Default
api_key	str	Keyword-only parameter.	required
elements	list[str]	Keyword-only parameter.	required
exact_element_count	bool	Keyword-only parameter.	required
max_materials	Optional[int]	Keyword-only parameter.	required

Returns:

Type	Description
list[str]	Return value.

Examples:

# Example
search_material_ids_by_elements(...)

Method: generate_heatfo_trainset

Generate heatfo trainset.

Parameters:

Name	Type	Description	Default
request	HeatFoTrainsetRequest	Input parameter.	required

Returns:

Type	Description
Any	Return value.

Examples:

# Example
generate_heatfo_trainset(...)