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.

DEFAULT_INPUT_TAGS = {'structure_files': ('Multi-Structure Input File', 'A structure file containing multiple structures to batch process with ChemShell.')}

apply_default_input_tags() → None

Apply default labels/descriptions to WorkChain specific input nodes.

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.