Bump WorkGraph to latest and fix a couple of issues

- Bump aiida-workgraph to 0.5.0a6
- pickle_node has default `result` output socket, and will be set to None when exporting to json
- for the get_volumes and get_energies tasks, we add input sockets based on the index of strain

Author: superstar54

python_files/aiida_to_jobflow_qe.py

@@ -22,25 +22,22 @@
 
 load_profile()
 
-get_bulk_structure = task.pythonjob(outputs=['structure'])(_get_bulk_structure)
+get_bulk_structure = task.pythonjob()(_get_bulk_structure)
 generate_structures = task.pythonjob()(_generate_structures)
-calculate_qe = task.pythonjob(outputs=["energy", "volume", "structure"])(
-    _calculate_qe
-)
-plot_energy_volume_curve= task.pythonjob()(_plot_energy_volume_curve)
+calculate_qe = task.pythonjob(outputs=["energy", "volume", "structure"])(_calculate_qe)
+plot_energy_volume_curve = task.pythonjob()(_plot_energy_volume_curve)
 
 strain_lst = [0.9, 0.95, 1.0, 1.05, 1.1]
 
 wg = construct_wg_qe(
-    get_dict=get_dict,
-    get_list=get_list,
     get_bulk_structure=get_bulk_structure,
     calculate_qe=calculate_qe,
     generate_structures=generate_structures,
     plot_energy_volume_curve=plot_energy_volume_curve,
-    strain_lst=strain_lst
+    strain_lst=strain_lst,
 )
 
+
 # wg.to_html('aiida_to_jobflow_qe.html')
 
 
@@ -55,6 +52,7 @@
 
 # %%
 result = run_locally(flow)
+print(result)
 result
 
 

python_files/aiida_to_pyiron_base_qe.py

@@ -23,7 +23,7 @@
 
 load_profile()
 
-get_bulk_structure = task.pythonjob(outputs=["structure"])(_get_bulk_structure)
+get_bulk_structure = task.pythonjob()(_get_bulk_structure)
 generate_structures = task.pythonjob()(_generate_structures)
 calculate_qe = task.pythonjob(outputs=["energy", "volume", "structure"])(_calculate_qe)
 plot_energy_volume_curve = task.pythonjob()(_plot_energy_volume_curve)

python_files/universal_qe_to_aiida.py

@@ -1,6 +1,7 @@
 # %%
-from python_workflow_definition.aiida import load_workflow_json
-
+from python_workflow_definition.aiida import load_workflow_json, write_workflow_json
+from aiida import load_profile
+load_profile()
 # %%
 workgraph = load_workflow_json(filename='workflow_qe.json')
 
@@ -9,17 +10,33 @@
 # TODO: Create inputs rather than tasks out of data nodes
 # workgraph
 
-# %%
-workgraph.tasks.get_bulk_structure.inputs.element
 
 # %%
-from aiida import load_profile
-load_profile()
-
-workgraph.run()
+# workgraph.run()
 
 
 # %%
+# compare the two json files
+import json
+
+with open('workflow_qe.json', 'r') as f:
+    reference = json.loads(f.read())
+new_data = write_workflow_json(workgraph, file_name='workflow_qe_aiida.json')
+
+def check_diff(reference, new_data):
+    for key, data in reference['nodes'].items():
+        if key not in new_data['nodes']:
+            print(f"Key {key} not in new_data")
+        if data != new_data['nodes'][key]:
+            print(f"Data for key {key} is different")
+    for data in reference['edges']:
+        if data not in new_data['edges']:
+            print(f"Data {data} not in new_data")
+
+check_diff(reference, new_data)
+print("Reverse check")
+check_diff(new_data, reference)
+    
 
 
 

python_workflow_definition/pyproject.toml

@@ -17,4 +17,4 @@ authors = [
   { name = "Julian Geiger", email = "[email protected]" },
 ]
 license = { text = "MIT" }
-dependencies = ["jobflow", "pyiron_base"]
+dependencies = ["jobflow", "pyiron_base", "aiida-workgraph>=0.5.0a6"]