Add structure properties to summary

aiidalab · Dec 30, 2024 · e8d78a4 · e8d78a4
1 parent a0c1893
commit e8d78a4
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Showing 3 changed files with 59 additions and 5 deletions.
diff --git a/src/aiidalab_qe/app/result/components/summary/model.py b/src/aiidalab_qe/app/result/components/summary/model.py
@@ -168,6 +168,7 @@ def _generate_report_parameters(self):
         # drop support for old ui parameters
         if "workchain" not in ui_parameters:
             return {}
+        initial_structure = qeapp_wc.inputs.structure
         report = {
             "pk": qeapp_wc.pk,
             "uuid": str(qeapp_wc.uuid),
@@ -177,6 +178,17 @@ def _generate_report_parameters(self):
             "creation_time_relative": relative_time(qeapp_wc.ctime),
             "modification_time": format_time(qeapp_wc.mtime),
             "modification_time_relative": relative_time(qeapp_wc.mtime),
+            "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
+            ),
             "relaxed": None
             if ui_parameters["workchain"]["relax_type"] == "none"
             else ui_parameters["workchain"]["relax_type"],

diff --git a/src/aiidalab_qe/app/static/templates/workflow_list_summary.jinja b/src/aiidalab_qe/app/static/templates/workflow_list_summary.jinja
@@ -24,11 +24,31 @@
         </li>
       </ul>
     </div>
+    <div class="summary-table" id="structure-properties">
+      <h2>Structure properties</h2>
+      <ul>
+        <li>
+          <strong>Chemical formula:</strong> {{ formula }}
+        </li>
+        <li>
+          <strong>Number of atoms:</strong> {{ num_atoms }}
+        </li>
+        <li>
+          <strong>Space group:</strong> {{ space_group }}
+        </li>
+        <li>
+          <strong>Cell lengths in Å:</strong> {{ cell_lengths }}
+        </li>
+        <li>
+          <strong>Cell angles in °:</strong> {{ cell_angles }}
+        </li>
+      </ul>
+    </div>
     <div class="summary-table" id="basic-settings">
       <h2>Basic settings</h2>
       <ul>
         <li>
-          <strong>Structure geometry optimized:</strong> {{ relaxed | fmt_yes_no }}
+          <strong>Structure geometry optimization:</strong> {{ relaxed | fmt_yes_no }}
         </li>
         {% if relaxed %}
         <li>

diff --git a/src/aiidalab_qe/app/static/templates/workflow_table_summary.jinja b/src/aiidalab_qe/app/static/templates/workflow_table_summary.jinja
@@ -29,11 +29,36 @@
       </tr>
     </table>
   </div>
+  <div class="summary-table" id="structure-properties">
+    <h2>Structure properties</h2>
+    <table>
+      <tr>
+        <td>Chemical formula</td>
+        <td>{{ formula }}</td>
+      </tr>
+      <tr>
+        <td>Number of atoms</td>
+        <td>{{ num_atoms }}</td>
+      </tr>
+      <tr>
+        <td>Space group</td>
+        <td>{{ space_group }}</td>
+      </tr>
+      <tr>
+        <td>Cell lengths in Å</td>
+        <td>{{ cell_lengths }}</td>
+      </tr>
+      <tr>
+        <td>Cell angles in °</td>
+        <td>{{ cell_angles }}</td>
+      </tr>
+    </table>
+  </div>
   <div class="summary-table" id="basic-settings">
     <h2>Basic settings</h2>
     <table>
       <tr>
-        <td>Structure geometry optimized</td>
+        <td>Structure geometry optimization</td>
         <td>{{ relaxed | fmt_yes_no }}</td>
       </tr>
       {% if relaxed %}
@@ -58,7 +83,6 @@
         <td>Periodicity</td>
         <td>{{ periodicity }}</td>
       </tr>
-
     </table>
   </div>
   <div class="summary-table" id="advanced-settings">
@@ -126,7 +150,6 @@
         <td>Van der Waals correction</td>
         <td>{{ vdw_corr }}</td>
       </tr>
-
       {% if material_magnetic == "collinear" %}
       {% if tot_magnetization %}
       <tr>
@@ -152,7 +175,6 @@
         <td>{{ spin_orbit }}</td>
       </tr>
       {% endif %}
-
     </table>
   </div>