diff --git a/mace/tools/scripts_utils.py b/mace/tools/scripts_utils.py index e72bfbb3..756627ad 100644 --- a/mace/tools/scripts_utils.py +++ b/mace/tools/scripts_utils.py @@ -130,7 +130,7 @@ def print_git_commit(): return commit except Exception as e: # pylint: disable=W0703 logging.info(f"Error accessing Git repository: {e}") - return None + return "None" def extract_config_mace_model(model: torch.nn.Module) -> Dict[str, Any]: @@ -211,9 +211,9 @@ def convert_from_json_format(dict_input): dict_input["interaction_cls"] == "" ): - dict_output[ - "interaction_cls" - ] = modules.blocks.RealAgnosticResidualInteractionBlock + dict_output["interaction_cls"] = ( + modules.blocks.RealAgnosticResidualInteractionBlock + ) if ( dict_input["interaction_cls"] == "" @@ -223,16 +223,16 @@ def convert_from_json_format(dict_input): dict_input["interaction_cls_first"] == "" ): - dict_output[ - "interaction_cls_first" - ] = modules.blocks.RealAgnosticResidualInteractionBlock + dict_output["interaction_cls_first"] = ( + modules.blocks.RealAgnosticResidualInteractionBlock + ) if ( dict_input["interaction_cls_first"] == "" ): - dict_output[ - "interaction_cls_first" - ] = modules.blocks.RealAgnosticInteractionBlock + dict_output["interaction_cls_first"] = ( + modules.blocks.RealAgnosticInteractionBlock + ) dict_output["r_max"] = float(dict_input["r_max"]) dict_output["num_bessel"] = int(dict_input["num_bessel"]) dict_output["num_polynomial_cutoff"] = float(dict_input["num_polynomial_cutoff"]) diff --git a/setup.cfg b/setup.cfg index 843ac260..6ed557ed 100644 --- a/setup.cfg +++ b/setup.cfg @@ -26,6 +26,7 @@ install_requires = torchmetrics python-hostlist configargparse + GitPython # for plotting: matplotlib pandas