diff --git a/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py b/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py index 3ec79ed..99513f3 100644 --- a/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py +++ b/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py @@ -189,29 +189,33 @@ def compute_xy( reference_node = orm.load_node(report.reference.uuid) output_parameters_r: orm.Dict = reference_node.outputs.output_parameters - y_ref = output_parameters_r["cohesive_energy_per_atom"] + y_ref = output_parameters_r['cohesive_energy_per_atom'] xs = [] ys = [] + ys_cohesive_energy_per_atom = [] for node_point in report.convergence_list: if node_point.exit_status != 0: # TODO: log to a warning file for where the node is not finished_okay continue - + x = node_point.wavefunction_cutoff xs.append(x) node = orm.load_node(node_point.uuid) output_parameters_p: orm.Dict = node.outputs.output_parameters - y = (output_parameters_p["cohesive_energy_per_atom"] - y_ref) / y_ref * 100 + y = (output_parameters_p['cohesive_energy_per_atom'] - y_ref) / y_ref * 100 ys.append(y) + ys_cohesive_energy_per_atom.append(output_parameters_p['cohesive_energy_per_atom']) return { - "xs": xs, - "ys": ys, - "ys_relative_diff": ys, - "metadata": { - "unit": "%", - }, + 'xs': xs, + 'ys': ys, + 'ys_relative_diff': ys, + 'ys_cohesive_energy_per_atom': ys_cohesive_energy_per_atom, + 'metadata': { + 'unit': '%', + } } +