Trainset Yaml Engine Utility

Trainset YAML settings generation and orchestration 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: TrainsetSettingsSpec

Represent TrainsetSettingsSpec.

Public class used by ReaxFF generator components.

Fields

out_path : str Dataclass field. name : str Dataclass field. source : str Dataclass field. mp_id : Optional[str] Dataclass field. formula_pretty : Optional[str] Dataclass field. crystal_system : Optional[str] Dataclass field. elastic_max_strain_percent : float Dataclass field. elastic_dstrain : float Dataclass field. cij_gpa : Dict[str, float] Dataclass field. elastic_cell : CellSpec Dataclass field. B0_gpa : float Dataclass field. B0_prime : float Dataclass field. bulk_max_volumetric_strain_percent : float Dataclass field. bulk_dstrain_linear : float Dataclass field. bulk_cell : CellSpec Dataclass field. trainset_file : str Dataclass field. tables : Dict[str, str] Dataclass field. elastic_xyz : Optional[str | Path] Dataclass field. bulk_xyz : Optional[str | Path] Dataclass field. geo_enable : bool Dataclass field. geo_sort_by : Optional[str] Dataclass field.

Function: gen_template_yaml_for_elastic_settings

Gen template yaml for elastic settings.

Parameters:

Name	Type	Description	Default
spec	TrainsetSettingsSpec | None	Input parameter.	None
out_path	str | Path | None	Keyword-only parameter.	None

Returns:

Type	Description
str | Path	Return value.

Examples:

# Example
gen_template_yaml_for_elastic_settings(...)

Function: gen_template_yaml_for_heatfo_settings

Gen template yaml for heatfo settings.

Parameters:

Name	Type	Description	Default
out_path	str | Path	Keyword-only parameter.	required

Returns:

Type	Description
Path	Return value.

Examples:

# Example
gen_template_yaml_for_heatfo_settings(...)

Function: gen_elastic_trainset

Gen elastic trainset.

Parameters:

Name	Type	Description	Default
out_dir	str | Path	Keyword-only parameter.	required
source	str	Keyword-only parameter.	'mp'
input_mode	str	Keyword-only parameter.	'yaml'
yaml_path	str | None	Keyword-only parameter.	None
mat_id	str | None	Keyword-only parameter.	None
elements	str | None	Keyword-only parameter.	None
element_count_scope	str	Keyword-only parameter.	'exact'
max_materials	int | None	Keyword-only parameter.	None
api_key	str | None	Keyword-only parameter.	None
bulk_mode	str	Keyword-only parameter.	'voigt'
crystallographic_setting_conversion	str	Keyword-only parameter.	'to-primitive'
out_yaml	str	Keyword-only parameter.	'trainset_settings_source.yaml'
structure_dir	str | Path | None	Keyword-only parameter.	None
skip_no_orthogonal	bool	Keyword-only parameter.	False
verbose	bool	Keyword-only parameter.	False
weight	float | None	Keyword-only parameter.	None

Returns:

Type	Description
dict[str, Any]	Return value.

Examples:

# Example
gen_elastic_trainset(...)