diff --git a/src/aiidalab_qe/app/result/components/summary/model.py b/src/aiidalab_qe/app/result/components/summary/model.py
index a588fa7c1..c81e75c4d 100644
--- 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
index 421cb35a8..4588d070c 100644
--- 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 @@
+
+
Structure properties
+
+ -
+ Chemical formula: {{ formula }}
+
+ -
+ Number of atoms: {{ num_atoms }}
+
+ -
+ Space group: {{ space_group }}
+
+ -
+ Cell lengths in Å: {{ cell_lengths }}
+
+ -
+ Cell angles in °: {{ cell_angles }}
+
+
+
Basic settings
-
- Structure geometry optimized: {{ relaxed | fmt_yes_no }}
+ Structure geometry optimization: {{ relaxed | fmt_yes_no }}
{% if relaxed %}
-
diff --git a/src/aiidalab_qe/app/static/templates/workflow_table_summary.jinja b/src/aiidalab_qe/app/static/templates/workflow_table_summary.jinja
index 2a17b07b2..7706dd014 100644
--- 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 @@
+
+
Structure properties
+
+
+ Chemical formula |
+ {{ formula }} |
+
+
+ Number of atoms |
+ {{ num_atoms }} |
+
+
+ Space group |
+ {{ space_group }} |
+
+
+ Cell lengths in Å |
+ {{ cell_lengths }} |
+
+
+ Cell angles in ° |
+ {{ cell_angles }} |
+
+
+
Basic settings
- Structure geometry optimized |
+ Structure geometry optimization |
{{ relaxed | fmt_yes_no }} |
{% if relaxed %}
@@ -58,7 +83,6 @@
Periodicity |
{{ periodicity }} |
-
@@ -126,7 +150,6 @@
Van der Waals correction |
{{ vdw_corr }} |
-
{% if material_magnetic == "collinear" %}
{% if tot_magnetization %}
@@ -152,7 +175,6 @@
{{ spin_orbit }} |
{% endif %}
-