CodeEntropy.entropy.nodes.aggregate module

Aggregates entropy outputs produced by upstream DAG nodes.

class CodeEntropy.entropy.nodes.aggregate.AggregateEntropyNode(vibrational_key: str = 'vibrational_entropy', configurational_key: str = 'configurational_entropy', orientational_key: str = 'orientational_entropy', output_key: str = 'entropy_results')

Bases: object

Aggregate entropy results into a single shared output object.

This node is intentionally small and single-purpose: it gathers previously-computed entropy components from shared_data and writes a canonical shared_data[“entropy_results”] mapping.

Variables:

• vibrational_key (str) – Key in shared_data where vibrational entropy is stored.

• configurational_key (str) – Key in shared_data where configurational entropy is

• stored.

• output_key (str) – Key in shared_data where the aggregated mapping is written.

configurational_key: str

orientational_key: str

output_key: str

run(shared_data: MutableMapping[str, Any], **_: Any) → dict[str, dict[str, Any]]

Run the aggregation step.

Parameters:

shared_data – Shared workflow state. Must contain (or may contain) keys for vibrational and configurational entropy results.

Returns:

A dict containing a single key, “entropy_results”, which maps to the aggregated results dict.

Side Effects:

Writes the aggregated results to shared_data[self.output_key].

Notes

This node does not validate the shapes/types of upstream results. Validation should live with the producer nodes (single responsibility).

vibrational_key: str