reformat JSON file (#2)

* reformat JSON file

* rename JSON file

Author: jan-janssen

universal_qe_to_pyiron_base.ipynb

@@ -38,7 +38,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "delayed_object = load_workflow_json(project=pr, file_name=\"workflow.json\")\n",
+    "delayed_object = load_workflow_json(project=pr, file_name=\"workflow_qe.json\")\n",
     "delayed_object.draw()"
    ]
   },

workflow.json

@@ -0,0 +1,97 @@
+{
+  "nodes": {
+    "0": "quantum_espresso_workflow.get_bulk_structure",
+    "1": "quantum_espresso_workflow.calculate_qe",
+    "2": "quantum_espresso_workflow.generate_structures",
+    "3": "quantum_espresso_workflow.calculate_qe",
+    "4": "quantum_espresso_workflow.calculate_qe",
+    "5": "quantum_espresso_workflow.calculate_qe",
+    "6": "quantum_espresso_workflow.calculate_qe",
+    "7": "quantum_espresso_workflow.calculate_qe",
+    "8": "quantum_espresso_workflow.plot_energy_volume_curve",
+    "9": "Al",
+    "10": 4.05,
+    "11": true,
+    "12": "mini",
+    "13": "python_workflow_definition.pyiron_base.get_dict",
+    "14": {"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF"},
+    "15": [3, 3, 3],
+    "16": "vc-relax",
+    "17": 0.02,
+    "18": [0.9, 0.95, 1.0, 1.05, 1.1],
+    "19": "strain_0",
+    "20": "python_workflow_definition.pyiron_base.get_dict",
+    "21": "scf",
+    "22": "strain_1",
+    "23": "python_workflow_definition.pyiron_base.get_dict",
+    "24": "strain_2",
+    "25": "python_workflow_definition.pyiron_base.get_dict",
+    "26": "strain_3",
+    "27": "python_workflow_definition.pyiron_base.get_dict",
+    "28": "strain_4",
+    "29": "python_workflow_definition.pyiron_base.get_dict",
+    "30": "python_workflow_definition.pyiron_base.get_list",
+    "31": "python_workflow_definition.pyiron_base.get_list"
+  },
+  "edges": [
+    {"target": 0, "targetHandle": "name", "source": 9, "sourceHandle": null},
+    {"target": 0, "targetHandle": "a", "source": 10, "sourceHandle": null},
+    {"target": 0, "targetHandle": "cubic", "source": 11, "sourceHandle": null},
+    {"target": 1, "targetHandle": "working_directory", "source": 12, "sourceHandle": null},
+    {"target": 13, "targetHandle": "structure", "source": 0, "sourceHandle": null},
+    {"target": 13, "targetHandle": "pseudopotentials", "source": 14, "sourceHandle": null},
+    {"target": 13, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
+    {"target": 13, "targetHandle": "calculation", "source": 16, "sourceHandle": null},
+    {"target": 13, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
+    {"target": 1, "targetHandle": "input_dict", "source": 13, "sourceHandle": null},
+    {"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": "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": "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": "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": "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": "pseudopotentials", "source": 14, "sourceHandle": null},
+    {"target": 29, "targetHandle": "kpts", "source": 15, "sourceHandle": null},
+    {"target": 29, "targetHandle": "calculation", "source": 21, "sourceHandle": null},
+    {"target": 29, "targetHandle": "smearing", "source": 17, "sourceHandle": null},
+    {"target": 7, "targetHandle": "input_dict", "source": 29, "sourceHandle": null},
+    {"target": 30, "targetHandle": "0", "source": 3, "sourceHandle": "volume"},
+    {"target": 30, "targetHandle": "1", "source": 4, "sourceHandle": "volume"},
+    {"target": 30, "targetHandle": "2", "source": 5, "sourceHandle": "volume"},
+    {"target": 30, "targetHandle": "3", "source": 6, "sourceHandle": "volume"},
+    {"target": 30, "targetHandle": "4", "source": 7, "sourceHandle": "volume"},
+    {"target": 8, "targetHandle": "volume_lst", "source": 30, "sourceHandle": null},
+    {"target": 31, "targetHandle": "0", "source": 3, "sourceHandle": "energy"},
+    {"target": 31, "targetHandle": "1", "source": 4, "sourceHandle": "energy"},
+    {"target": 31, "targetHandle": "2", "source": 5, "sourceHandle": "energy"},
+    {"target": 31, "targetHandle": "3", "source": 6, "sourceHandle": "energy"},
+    {"target": 31, "targetHandle": "4", "source": 7, "sourceHandle": "energy"},
+    {"target": 8, "targetHandle": "energy_lst", "source": 31, "sourceHandle": null}
+  ]
+}