Add volume inforamtion in the cell tab

aiidalab · Dec 23, 2024 · ee13a80 · ee13a80
1 parent 0542daa
commit ee13a80
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diff --git a/aiidalab_widgets_base/viewers.py b/aiidalab_widgets_base/viewers.py
@@ -16,6 +16,7 @@
 import traitlets as tl
 import vapory
 from aiida import cmdline, orm, tools
+from aiida.orm.nodes.data.structure import _get_dimensionality
 from ase.data import colors
 from IPython.display import clear_output, display
 from matplotlib.colors import to_rgb
@@ -710,6 +711,21 @@ def _observe_cell(self, _=None):
             self.periodicity.value = (
                 f"Periodicity: {periodicity_map[tuple(self.structure.pbc)]}"
             )
+            # Calculate the volume of the cell using the function from orm.StructureData
+            dimension_data = _get_dimensionality(self.structure.pbc, self.cell)
+            # Determine the label and unit based on dimensionality
+            cell_labels = {
+                1: ["length", "Å"],
+                2: ["area", "Å²"],
+                3: ["volume", "Å³"],
+            }
+            cell_label = cell_labels.get(dimension_data["dim"])
+            if cell_label:
+                self.cell_volume.value = f"Cell {cell_label[0]}: {dimension_data['value']:.4f} ({cell_label[1]})"
+            else:
+                self.cell_volume.value = f"Cell volume: -"
+
+
         else:
             self.cell_a.value = "<i><b>a</b></i>:"
             self.cell_b.value = "<i><b>b</b></i>:"
@@ -744,6 +760,8 @@ def _cell_tab(self):
         self.cell_hall = ipw.HTML()
         self.periodicity = ipw.HTML()
 
+        self.cell_volume = ipw.HTML()
+
         self._observe_cell()
 
         return ipw.VBox(
@@ -791,6 +809,7 @@ def _cell_tab(self):
                         ),
                     ]
                 ),
+                self.cell_volume,
             ]
         )
 

diff --git a/tests/test_viewers.py b/tests/test_viewers.py
@@ -19,6 +19,7 @@ def test_pbc_structure_data_viewer(structure_data_object):
     viewer = viewers.StructureDataViewer()
     viewer.structure = ase_input
     assert viewer.periodicity.value == "Periodicity: xy"
+    assert viewer.cell_volume.value == "Cell area: 12.2500 (Å²)"
 
 
 @pytest.mark.usefixtures("aiida_profile_clean")