Add atom table and set cell tab as default

setup.cfg

@@ -33,6 +33,7 @@ install_requires =
     importlib-resources~=5.2
     aiida-wannier90-workflows==2.3.0
     pymatgen==2024.5.1
+    anywidget==0.9.13
 python_requires = >=3.9
 
 [options.packages.find]

src/aiidalab_qe/app/result/components/viewer/structure/structure.py

@@ -1,4 +1,7 @@
+import ipywidgets as ipw
+
 from aiidalab_qe.common.panel import ResultsPanel
+from aiidalab_qe.common.widgets import TableWidget
 from aiidalab_widgets_base.viewers import StructureDataViewer
 
 from .model import StructureResultsModel
@@ -9,11 +12,57 @@ def _render(self):
         if not hasattr(self, "widget"):
             structure = self._model.get_structure()
             self.widget = StructureDataViewer(structure=structure)
-            self.results_container.children = [self.widget]
+            # Select the Cell tab by default
+            self.widget.configuration_box.selected_index = 2
+            self.table_description = ipw.HTML("""
+                <h4 style='margin: 10px 0;'>
+                    Structure table information: Atom coordinates in Å
+                </h4>
+                <p style='margin: 5px 0; color: #555;'>
+                    You can click on a row to select an atom. Multiple atoms
+                    can be selected by clicking on additional rows. To unselect
+                    an atom, click on the selected row again.
+                </p>
+            """)
+            self.atom_coordinates_table = TableWidget()
+            self._generate_table(structure.get_ase())
+            self.results_container.children = [
+                self.widget,
+                self.table_description,
+                self.atom_coordinates_table,
+            ]
+            self.atom_coordinates_table.observe(self._change_selection, "selected_rows")
 
         # HACK to resize the NGL viewer in cases where it auto-rendered when its
         # container was not displayed, which leads to a null width. This hack restores
         # the original dimensions.
         ngl = self.widget._viewer
         ngl._set_size("100%", "300px")
         ngl.control.zoom(0.0)
+
+    def _generate_table(self, structure):
+        data = [
+            [
+                "Atom index",
+                "Chemical symbol",
+                "Tag",
+                "x (Å)",
+                "y (Å)",
+                "z (Å)",
+            ]
+        ]
+        positions = structure.positions
+        chemical_symbols = structure.get_chemical_symbols()
+        tags = structure.get_tags()
+
+        for index, (symbol, tag, position) in enumerate(
+            zip(chemical_symbols, tags, positions), start=1
+        ):
+            # Format position values to two decimal places
+            formatted_position = [f"{coord:.2f}" for coord in position]
+            data.append([index, symbol, tag, *formatted_position])
+        self.atom_coordinates_table.data = data
+
+    def _change_selection(self, _):
+        selected_indices = self.atom_coordinates_table.selected_rows
+        self.widget.displayed_selection = selected_indices

src/aiidalab_qe/common/widgets.py

@@ -13,6 +13,7 @@
 from threading import Event, Lock, Thread
 from time import time
 
+import anywidget
 import ase
 import ipywidgets as ipw
 import numpy as np
@@ -1219,3 +1220,85 @@ def _show_missing_information_warning(self):
 
     def _hide_missing_information_warning(self):
         self.children = self.previous_children
+
+
+class TableWidget(anywidget.AnyWidget):
+    _esm = """
+    function render({ model, el }) {
+      let domElement = document.createElement("div");
+      el.classList.add("custom-table");
+      let selectedIndices = [];
+
+      function drawTable() {
+          const data = model.get("data");
+          domElement.innerHTML = "";
+          let innerHTML = '<table><tr>' + data[0].map(header => `<th>${header}</th>`).join('') + '</tr>';
+
+          for (let i = 1; i < data.length; i++) {
+              innerHTML += '<tr>' + data[i].map(cell => `<td>${cell}</td>`).join('') + '</tr>';
+          }
+
+          innerHTML += "</table>";
+          domElement.innerHTML = innerHTML;
+
+          const rows = domElement.querySelectorAll('tr');
+          rows.forEach((row, index) => {
+              if (index > 0) {
+                  row.addEventListener('click', () => {
+                      const rowIndex = index - 1;
+                      if (selectedIndices.includes(rowIndex)) {
+                          selectedIndices = selectedIndices.filter(i => i !== rowIndex);
+                          row.classList.remove('selected-row');
+                      } else {
+                          selectedIndices.push(rowIndex);
+                          row.classList.add('selected-row');
+                      }
+                      model.set('selected_rows', [...selectedIndices]);
+                      model.save_changes();
+                  });
+
+                  row.addEventListener('mouseover', () => {
+                      if (!row.classList.contains('selected-row')) {
+                          row.classList.add('hover-row');
+                      }
+                  });
+
+                  row.addEventListener('mouseout', () => {
+                      row.classList.remove('hover-row');
+                  });
+              }
+          });
+      }
+
+      drawTable();
+      model.on("change:data", drawTable);
+      el.appendChild(domElement);
+    }
+    export default { render };
+    """
+    _css = """
+    .custom-table table, .custom-table th, .custom-table td {
+        border: 1px solid black;
+        border-collapse: collapse;
+        text-align: left;
+        padding: 4px;
+    }
+    .custom-table th, .custom-table td {
+        min-width: 50px;
+        word-wrap: break-word;
+    }
+    .custom-table table {
+        width: 70%;
+        font-size: 1.0em;
+    }
+    /* Hover effect with light gray background */
+    .custom-table tr.hover-row:not(.selected-row) {
+        background-color: #f0f0f0;
+    }
+    /* Selected row effect with light green background */
+    .custom-table tr.selected-row {
+        background-color: #DFF0D8;
+    }
+    """
+    data = traitlets.List().tag(sync=True)
+    selected_rows = traitlets.List().tag(sync=True)