diff --git a/hippynn/optimizer/__init__.py b/hippynn/optimizer/__init__.py index 1d901638..6ab62916 100644 --- a/hippynn/optimizer/__init__.py +++ b/hippynn/optimizer/__init__.py @@ -1,5 +1,5 @@ """ -Functionality for Batch optimization of configurations under a potential energy surface.. +Functionality for Batch geometry optimization of configurations under a potential energy surface.. Contributed by Shuhao Zhang (CMU, LANL) """ diff --git a/hippynn/optimizer/batch_optimizer.py b/hippynn/optimizer/batch_optimizer.py index 87ab749d..4c1c7c33 100644 --- a/hippynn/optimizer/batch_optimizer.py +++ b/hippynn/optimizer/batch_optimizer.py @@ -50,10 +50,12 @@ def __init__( force_node = find_unique_relative(model.nodes_to_compute, lambda node: 'force' in node.name,) except Exception as ee: raise ValueError("No automatic force node could be found for optimizer.") from ee - # TODO even find an energy node if we can? + # TODO even find an energy node if we can and add forces to it? + else: + force_node = find_unique_relative(model.nodes_to_compute, lambda node: node.db_name == force_key) additional_outputs = None - if force_node not in model.nodes_to_compute: + if force_node is not None and force_node not in model.nodes_to_compute: additional_outputs = [force_node] self.predictor = Predictor.from_graph(