Use dict keys as strings

Author: jan-janssen

quantum_espresso_workflow.py

@@ -58,7 +58,7 @@ def generate_structures(structure, strain_lst):
             structure_strain.cell * strain ** (1 / 3), scale_atoms=True
         )
         structure_lst.append(structure_strain)
-    return {str(i): atoms_to_json_dict(atoms=s) for i, s in enumerate(structure_lst)}
+    return {f"s_{i}": atoms_to_json_dict(atoms=s) for i, s in enumerate(structure_lst)}
 
 
 def plot_energy_volume_curve(volume_lst, energy_lst):
@@ -110,4 +110,4 @@ def atoms_to_json_dict(atoms):
         else:
             json_dict[key] = value
 
-    return json_dict
+    return json_dict

workflow_qe.json

@@ -47,35 +47,35 @@
     {"target": 2, "targetHandle": "structure", "source": 1, "sourceHandle": "structure"},
     {"target": 2, "targetHandle": "strain_lst", "source": 18, "sourceHandle": null},
     {"target": 3, "targetHandle": "working_directory", "source": 19, "sourceHandle": null},
-    {"target": 20, "targetHandle": "structure", "source": 2, "sourceHandle": "0"},
+    {"target": 20, "targetHandle": "structure", "source": 2, "sourceHandle": "s_0"},
     {"target": 20, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
     {"target": 20, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
     {"target": 20, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
     {"target": 20, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
     {"target": 3, "targetHandle": "input_dict", "source": 20, "sourceHandle": null},
     {"target": 4, "targetHandle": "working_directory", "source": 22, "sourceHandle": null},
-    {"target": 23, "targetHandle": "structure", "source": 2, "sourceHandle": "1"},
+    {"target": 23, "targetHandle": "structure", "source": 2, "sourceHandle": "s_1"},
     {"target": 23, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
     {"target": 23, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
     {"target": 23, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
     {"target": 23, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
     {"target": 4, "targetHandle": "input_dict", "source": 23, "sourceHandle": null},
     {"target": 5, "targetHandle": "working_directory", "source": 24, "sourceHandle": null},
-    {"target": 25, "targetHandle": "structure", "source": 2, "sourceHandle": "2"},
+    {"target": 25, "targetHandle": "structure", "source": 2, "sourceHandle": "s_2"},
     {"target": 25, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
     {"target": 25, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
     {"target": 25, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
     {"target": 25, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
     {"target": 5, "targetHandle": "input_dict", "source": 25, "sourceHandle": null},
     {"target": 6, "targetHandle": "working_directory", "source": 26, "sourceHandle": null},
-    {"target": 27, "targetHandle": "structure", "source": 2, "sourceHandle": "3"},
+    {"target": 27, "targetHandle": "structure", "source": 2, "sourceHandle": "s_3"},
     {"target": 27, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
     {"target": 27, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
     {"target": 27, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
     {"target": 27, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
     {"target": 6, "targetHandle": "input_dict", "source": 27, "sourceHandle": null},
     {"target": 7, "targetHandle": "working_directory", "source": 28, "sourceHandle": null},
-    {"target": 29, "targetHandle": "structure", "source": 2, "sourceHandle": "4"},
+    {"target": 29, "targetHandle": "structure", "source": 2, "sourceHandle": "s_4"},
     {"target": 29, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
     {"target": 29, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
     {"target": 29, "targetHandle": "calculation", "source": 21, "sourceHandle": null},