Add jobflow test (#3)

* Add jobflow test

* fixes

* fix import

* update jupyter notebook

Author: jan-janssen

.github/workflows/jobflow.yml

@@ -0,0 +1,28 @@
+name: jobflow
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v4
+    - uses: conda-incubator/setup-miniconda@v3
+      with:
+        auto-update-conda: true
+        python-version: "3.12"
+        environment-file: environment.yml
+        auto-activate-base: false
+    - name: Tests
+      shell: bash -l {0}
+      run: |
+        pip install -e adis_tools
+        pip install -e python_workflow_definition
+        conda install -c conda-forge jupyter papermill
+        export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
+        papermill universal_qe_to_jobflow.ipynb universal_qe_to_jobflow_out.ipynb -k "python3"

python_workflow_definition/src/python_workflow_definition/jobflow.py

@@ -1,3 +1,5 @@
+import json
+from importlib import import_module
 from inspect import isfunction
 
 from jobflow import job, Flow
@@ -186,6 +188,30 @@ def get_source_handles(edges_lst):
     }
 
 
-def find_root_node(nodes_dict, edges_lst):
-    source_count_dict = {k: sum([ed["source"] == k for ed in edges_lst]) for k in nodes_dict.keys()}
-    return min(source_count_dict, key=source_count_dict.get)
+def load_workflow_json(file_name):
+    with open(file_name, "r") as f:
+        content = json.load(f)
+
+    edges_new_lst = content["edges"]
+    nodes_new_dict = {}
+    for k, v in content["nodes"].items():
+        if isinstance(v, str) and "." in v:
+            p, m = v.rsplit('.', 1)
+            if p == "python_workflow_definition.pyiron_base":
+                p = "python_workflow_definition.jobflow"
+            mod = import_module(p)
+            nodes_new_dict[int(k)] = getattr(mod, m)
+        else:
+            nodes_new_dict[int(k)] = v
+
+    source_handles_dict = get_source_handles(edges_lst=edges_new_lst)
+    total_dict = group_edges(edges_lst=edges_new_lst)
+    input_dict = get_input_dict(nodes_dict=nodes_new_dict)
+    new_total_dict = resort_total_lst(total_dict=total_dict, nodes_dict=nodes_new_dict)
+    task_lst = get_workflow(
+        nodes_dict=nodes_new_dict,
+        input_dict=input_dict,
+        total_dict=new_total_dict,
+        source_handles_dict=source_handles_dict,
+    )
+    return Flow(task_lst)

python_workflow_definition/src/python_workflow_definition/pyiron_base.py

@@ -199,6 +199,8 @@ def load_workflow_json(project, file_name):
     for k, v in content["nodes"].items():
         if isinstance(v, str) and "." in v:
             p, m = v.rsplit('.', 1)
+            if p == "python_workflow_definition.jobflow":
+                p = "python_workflow_definition.pyiron_base"
             mod = import_module(p)
             nodes_new_dict[int(k)] = getattr(mod, m)
         else: