atomistics.workflows.interface.Workflow

atomistics.workflows.interface.Workflow#

class atomistics.workflows.interface.Workflow[source]#

Bases: ABC

Abstract base class for atomistics simulation workflows.

Subclasses implement a two-phase protocol: generate_structures produces a task dictionary of structures to evaluate, and analyse_structures consumes the calculator output to return the final workflow result.

__init__()#

Methods

__init__()

analyse_structures(output_dict)

Analyse the generated structures.

generate_structures()

Generate structures for the workflow.
abstract analyse_structures(output_dict: dict[str, Any]) → Any[source]#

Analyse the generated structures.

Parameters:

output_dict (dict) – A dictionary containing the generated structures.

abstract generate_structures() → dict[str, Any][source]#

Generate structures for the workflow.

Returns:

A dictionary containing the generated structures.

Return type:

dict