Handle space/point group correctly

src/aiidalab_qe/app/result/components/summary/model.py

@@ -149,7 +149,10 @@ def _generate_report_parameters(self):
 
         Return a dictionary of the parameters.
         """
+        import spglib
+
         from aiida.orm.utils.serialize import deserialize_unsafe
+        from aiidalab_widgets_base.utils import ase2spglib
 
         qeapp_wc = self.fetch_process_node()
 
@@ -161,7 +164,7 @@ def _generate_report_parameters(self):
         if "workchain" not in ui_parameters:
             return {}
 
-        initial_structure = qeapp_wc.inputs.structure
+        structure = qeapp_wc.inputs.structure
         basic = ui_parameters["workchain"]
         advanced = ui_parameters["advanced"]
         ctime = qeapp_wc.ctime
@@ -176,21 +179,34 @@ def _generate_report_parameters(self):
                 "creation_time": f"{format_time(ctime)} ({relative_time(ctime)})",
                 "modification_time": f"{format_time(mtime)} ({relative_time(mtime)})",
             },
+        }
+
+        report |= {
             "initial_structure_properties": {
-                "structure_pk": initial_structure.pk,
-                "structure_uuid": initial_structure.uuid,
-                "formula": initial_structure.get_formula(),
-                "num_atoms": len(initial_structure.sites),
-                "space_group": "{} ({})".format(
-                    *initial_structure.get_pymatgen().get_space_group_info()
-                ),
-                "cell_lengths": "{:.3f} {:.3f} {:.3f}".format(
-                    *initial_structure.cell_lengths
-                ),
-                "cell_angles": "{:.0f} {:.0f} {:.0f}".format(
-                    *initial_structure.cell_angles
-                ),
-            },
+                "structure_pk": structure.pk,
+                "structure_uuid": structure.uuid,
+                "formula": structure.get_formula(),
+                "num_atoms": len(structure.sites),
+            }
+        }
+
+        symmetry = spglib.get_symmetry_dataset(
+            ase2spglib(structure.get_ase()),
+            symprec=1e-5,
+            angle_tolerance=1.0,
+        )
+        if any(structure.pbc):
+            report["initial_structure_properties"] |= {
+                "space_group": f"{symmetry['international']} ({symmetry['number']})",
+                "cell_lengths": "{:.3f} {:.3f} {:.3f}".format(*structure.cell_lengths),
+                "cell_angles": "{:.0f} {:.0f} {:.0f}".format(*structure.cell_angles),
+            }
+        else:
+            report["initial_structure_properties"] |= {
+                "point_group": symmetry["pointgroup"],
+            }
+
+        report |= {
             "basic_settings": {
                 "relaxed": "off"
                 if basic["relax_type"] == "none"

src/aiidalab_qe/app/result/components/summary/schema.json

@@ -54,6 +54,11 @@
     "type": "text",
     "description": "The space group of the structure"
   },
+  "point_group": {
+    "title": "Point group",
+    "type": "text",
+    "description": "The point group of the molecule"
+  },
   "cell_lengths": {
     "title": "Cell lengths in Å",
     "type": "text",