Plot notebooks

Author: jan-janssen

environment.yml

@@ -7,3 +7,4 @@ dependencies:
 - pygraphviz=1.14
 - aiida-workgraph=0.5.1
 - conda_subprocess =0.0.6
+- networkx=3.4.2

python_workflow_definition/src/python_workflow_definition/plot.py

@@ -4,17 +4,24 @@
 import networkx as nx
 
 
-from python_workflow_definition.shared import get_kwargs, convert_nodes_list_to_dict
 from python_workflow_definition.purepython import group_edges
-
-
-def plot(json_file_name):
-    with open(json_file_name, "r") as f:
+from python_workflow_definition.shared import (
+    get_kwargs,
+    convert_nodes_list_to_dict,
+    NODES_LABEL,
+    EDGES_LABEL,
+    SOURCE_LABEL,
+    SOURCE_PORT_LABEL,
+)
+
+
+def plot(file_name):
+    with open(file_name, "r") as f:
         content = json.load(f)
 
     graph = nx.DiGraph()
-    node_dict = convert_nodes_list_to_dict(nodes_list=content["nodes"])
-    total_lst = group_edges(edges_lst=content["edges"])
+    node_dict = convert_nodes_list_to_dict(nodes_list=content[NODES_LABEL])
+    total_lst = group_edges(edges_lst=content[EDGES_LABEL])
 
     for node_id, node_name in node_dict.items():
         graph.add_node(node_id, name=str(node_name), label=str(node_name))
@@ -23,12 +30,12 @@ def plot(json_file_name):
         target_node, edge_dict = edge_tuple
         edge_label_dict = {}
         for k, v in edge_dict.items():
-            if v["source"] not in edge_label_dict:
-                edge_label_dict[v["source"]] = []
-            if v["sourcePort"] is None:
-                edge_label_dict[v["source"]].append(k)
+            if v[SOURCE_LABEL] not in edge_label_dict:
+                edge_label_dict[v[SOURCE_LABEL]] = []
+            if v[SOURCE_PORT_LABEL] is None:
+                edge_label_dict[v[SOURCE_LABEL]].append(k)
             else:
-                edge_label_dict[v["source"]].append(v["sourcePort"] + "=" + k)
+                edge_label_dict[v[SOURCE_LABEL]].append(v[SOURCE_PORT_LABEL] + "=" + k)
         for k, v in edge_label_dict.items():
             graph.add_edge(str(k), str(target_node), label=", ".join(v))
 

universal_workflow_nfdi.ipynb

@@ -7,6 +7,25 @@
     "# Load Simple Workflow"
    ]
   },
+  {
+   "metadata": {},
+   "cell_type": "markdown",
+   "source": "## Plot"
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": "from python_workflow_definition.plot import plot"
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": "plot(file_name='workflow_nfdi.json')"
+  },
   {
    "cell_type": "markdown",
    "metadata": {},

universal_workflow_qe.ipynb

@@ -7,6 +7,25 @@
     "# Load Quantum Espresso Energy Volume Curve Workflow"
    ]
   },
+  {
+   "metadata": {},
+   "cell_type": "markdown",
+   "source": "## Plot"
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": "from python_workflow_definition.plot import plot"
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": "plot(file_name='workflow_qe.json')"
+  },
   {
    "cell_type": "markdown",
    "metadata": {},

universal_workflow_simple.ipynb

@@ -7,6 +7,25 @@
     "# Load Simple Workflow"
    ]
   },
+  {
+   "metadata": {},
+   "cell_type": "markdown",
+   "source": "## Plot"
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": "from python_workflow_definition.plot import plot"
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": "plot(file_name='workflow_simple.json')"
+  },
   {
    "cell_type": "markdown",
    "metadata": {},