Loaders Forcefield Engine Utility

Force-field and optimization loaders for the ReaxFF adapter.

This module groups load routines for ReaxFF force-field parameters and related optimization artifacts.

Usage context

• Parameter ingest: Load ffield and params representations.
• Optimization ingest: Load fort.13/79/99 and trainset artifacts.
• Bundle assembly: Compose higher-level optimization bundle models.

Function: load_force_field

Load force-field parameters from a force-field definition file.

Resolves a force-field source path, builds the corresponding handler, and normalizes parameter content into ForceFieldParametersData. If the ReaxFF engine is used, then this file would usually be ffield.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for path resolution and handler creation.	required
args	dict	Loader arguments with optional ffield, force_field, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
ForceFieldParametersData	Normalized force-field parameter model.

Examples:

>>> ff = adapter.load_force_field({"ffield": "run/ffield"})

Function: load_force_field_optimization

Load force-field optimization progress data.

Resolves an optimization-progress source, parses it through Fort13Handler, and returns normalized optimization history. If the ReaxFF engine is used, then this file would usually be fort.13.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for source resolution and handler lifecycle.	required
args	dict	Loader arguments with optional fort13, optimization alias, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
ForceFieldOptimizationProgressData	Optimization-progress record parsed from the selected source.

Examples:

>>> progress = adapter.load_force_field_optimization({"fort13": "run/fort.13"})

Function: load_force_field_optimization_report

Load force-field optimization report data.

Resolves a report source and parses it through Fort99Handler into a normalized optimization report. If the ReaxFF engine is used, then this file would usually be fort.99.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used to resolve paths and build handlers.	required
args	dict	Loader arguments with optional fort99, report alias, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
ForceFieldOptimizationReportData	Normalized optimization report model.

Examples:

>>> report = adapter.load_force_field_optimization_report({"fort99": "run/fort.99"})

Function: load_force_field_optimization_training_set

Load force-field optimization training-set tables.

Resolves a training-set source and parses it through TrainsetHandler into a normalized training-set representation. If the ReaxFF engine is used, then this file would usually be trainset.in.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for path resolution and handler creation.	required
args	dict	Loader arguments with optional trainset, alias, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
ForceFieldOptimizationTrainingSetData	Normalized optimization training-set record.

Examples:

>>> ts = adapter.load_force_field_optimization_training_set({"trainset": "run/trainset.in"})

Function: load_force_field_optimization_parameters

Load optimization-parameter search-space data.

Resolves a parameter-definition source and parses it through ParamsHandler into a normalized parameter-search model. If the ReaxFF engine is used, then this file would usually be params.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for source resolution and handler lifecycle.	required
args	dict	Loader arguments with optional params, alias, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
ForceFieldOptimizationParameterData	Normalized optimization-parameter definition model.

Examples:

>>> pdef = adapter.load_force_field_optimization_parameters({"params": "run/params"})

Function: load_force_field_optimization_data

Load combined force-field and optimization-parameter data.

Composes ForceFieldOptimizationData by calling the force-field loader and optimization-parameter loader with shared arguments.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance that provides dependent load methods.	required
args	dict	Loader arguments forwarded to dependent loaders.	required
reporter	Any	Optional reporter forwarded to dependent loaders.	None

Returns:

Type	Description
ForceFieldOptimizationData	Bundle containing force-field parameters and optimization parameters.

Examples:

>>> data = adapter.load_force_field_optimization_data({"run_dir": "run"})

Function: load_force_field_optimization_parameter_bundle

Load a force-field optimization parameter bundle.

Builds a bundle model that pairs optimization-parameter definitions with force-field parameters for downstream analysis steps.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance that provides dependent loader methods.	required
args	dict	Loader arguments forwarded to dependent loaders.	required
reporter	Any	Optional reporter forwarded to dependent loaders.	None

Returns:

Type	Description
ForceFieldOptimizationParameterBundleData	Bundle containing optimization parameters and force-field parameters.

Examples:

>>> bundle = adapter.load_force_field_optimization_parameter_bundle({"run_dir": "run"})

Function: load_parameter_optimization_diagnostic

Load parameter-optimization diagnostic data.

Resolves a diagnostic source path and parses it through Fort79Handler into a normalized diagnostics model. If the ReaxFF engine is used, then this file would usually be fort.79.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance used for source resolution and handler construction.	required
args	dict	Loader arguments with optional fort79, alias, or input.	required
reporter	Any	Optional reporter passed to handler constructors.	None

Returns:

Type	Description
ForceFieldOptimizationDiagnosticData	Normalized parameter-optimization diagnostics.

Examples:

>>> diag = adapter.load_parameter_optimization_diagnostic({"fort79": "run/fort.79"})

Function: load_parameter_optimization_diagnostic_bundle

Load a diagnostic bundle with diagnostics and force-field parameters.

Composes a bundle by combining parameter-optimization diagnostics with the currently resolved force-field parameter set.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance that provides dependent loader methods.	required
args	dict	Loader arguments forwarded to dependent loaders.	required
reporter	Any	Optional reporter forwarded to dependent loaders.	None

Returns:

Type	Description
ForceFieldOptimizationDiagnosticBundleData	Bundle containing diagnostics and force-field parameters.

Examples:

>>> bundle = adapter.load_parameter_optimization_diagnostic_bundle({"run_dir": "run"})

Function: load_force_field_optimization_report_eos_bundle

Load an EOS-oriented bundle with report and structure summary.

Composes a combined model from optimization report output and structure summary output for EOS-focused post-processing workflows.

Parameters:

Name	Type	Description	Default
adapter	ReaxFFAdapter	Adapter instance that provides report and structure loaders.	required
args	dict	Loader arguments forwarded to dependent loaders.	required
reporter	Any	Optional reporter forwarded to dependent loaders.	None

Returns:

Type	Description
ForceFieldOptimizationReportEOSBundleData	Bundle containing optimization report and structure summary data.

Examples:

>>> eos = adapter.load_force_field_optimization_report_eos_bundle({"run_dir": "run"})