CodeEntropy.entropy.nodes.orientational module

Node for computing orientational entropy from neighbors.

class CodeEntropy.entropy.nodes.orientational.OrientationalEntropyNode

Bases: object

Compute orientational entropy using precomputed neighbors and symmetry.

This node reads number of neighbors and symmetry from shared_data and computes entropy contributions at the molecular (highest) level.

Results are written back into shared_data["orientational_entropy"].

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

Execute orientational entropy calculation.

Parameters:

shared_data – Shared workflow state dictionary.

Returns:

Dictionary containing orientational entropy results.

Raises:

KeyError – If required keys are missing.