Adding script for plotting

plots.py

@@ -0,0 +1,93 @@
+import graphviz as gr
+import numpy as np
+
+from nomad.datamodel.data import ArchiveSection
+from nomad.datamodel.metainfo.basesections import Activity, Entity
+from nomad.metainfo import Quantity, SubSection
+
+from nomad_simulations.schema_packages.atoms_state import AtomsState, OrbitalsState
+from nomad_simulations.schema_packages.general import (
+    Simulation,
+    Program,
+    BaseSimulation,
+)
+
+
+# class Program(Entity):
+#     name = Quantity(type=str)
+
+
+# class Simulation(Activity):
+#     cpu1_start = Quantity(type=np.float64, unit='second')
+#     program = SubSection(Program.m_def, repeat=False)
+
+
+# simulation = Simulation()
+# print(m_package)
+
+# m_package.all_definitions.get('Program').quantities[0].type
+
+nomad_simulations_classes = {
+    # 'BaseSimulation': BaseSimulation(),
+    'Simulation': Simulation(),
+    # 'Program': Program(),
+}
+
+
+def format_quantities(class_def):
+    quantities = class_def.all_quantities
+    formatted_quantities = []
+    for name, quantity in quantities.items():
+        #     q_type = quantity.type.__name__
+        #     q_unit = quantity.unit if quantity.unit else ''
+        #     formatted_quantities.append(f"{name}: {q_type}, {q_unit}")
+        formatted_quantities.append(f'{name}')
+    return '\\n'.join(formatted_quantities)
+
+
+def generate_inheritance_tree(class_def, graph: gr.Digraph, added_edges: set):
+    prev_name = ''
+    for i, inh in enumerate(class_def.inherited_sections):
+        node_properties = {
+            'name': inh.name,
+            'shape': 'box',
+            'fontname': 'Titillium-Web',
+            'style': 'filled',
+        }
+        if inh.name in nomad_simulations_classes.keys():
+            node_properties.update({'fontcolor': 'white', 'fillcolor': '#0097a7'})
+        else:
+            node_properties.update({'fontcolor': 'black', 'fillcolor': 'white'})
+        graph.node(**node_properties)
+
+        if i > 0:
+            if inh.name == 'ArchiveSection':
+                prev_name = inh.name
+                continue
+            edge = (inh.name, prev_name)
+            if edge not in added_edges:
+                graph.edge(inh.name, prev_name, arrowhead='empty')
+                added_edges.add(edge)
+
+        # sub-sections
+        for subsection in class_def.sub_sections:
+            graph.edge()
+
+        prev_name = inh.name
+    return graph
+
+
+for name, section in nomad_simulations_classes.items():
+    graph = gr.Digraph(
+        name=f'{name.lower()}-uml-diagram', comment=f'{name} UML diagram', format='pdf'
+    )
+    graph.attr(rankdir='BT')
+    # Set to keep track of added edges to avoid duplication
+    added_edges = set()
+    graph = generate_inheritance_tree(
+        class_def=section.m_def, graph=graph, added_edges=added_edges
+    )
+    if name == 'Simulation':
+        graph.edge(name, 'BaseSimulation', arrowhead='empty')
+    print(graph)
+    graph.render(directory='umlgraphs').replace('\\', '/')