aiida_chemshell.workflows.batch_calculation module

Workflow for processing a series of structures from a single input.

class aiida_chemshell.workflows.batch_calculation.BatchProcessWorkChain(*args: Any, **kwargs: Any)

Bases: WorkChain

Process a series of structures with the same inputs.

collate_results() → None

Collect the WorkChain’s results.

classmethod define(spec: ProcessSpec) → None

Define the AiiDA process specification.

extract_structures_from_files() → None

Extract the structures from file like input objects.

submit_jobs()

Extract all individual structures and submit their calculations.

validate_inputs()

Validate the inputs provided to the WorkChain.

aiida_chemshell.workflows.batch_calculation.extract_structures_from_xyz(file: SinglefileData)

Parse a SinglefileData XYZ trajectory into individual StructureData nodes.