Update 4_generating_inputs.ipynb

aiidateam · Oct 4, 2022 · 77ed1fc · 77ed1fc
1 parent fc0c67e
commit 77ed1fc
Showing 1 changed file with 6 additions and 4 deletions.
diff --git a/tutorial/4_generating_inputs.ipynb b/tutorial/4_generating_inputs.ipynb
@@ -46,7 +46,7 @@
    "source": [
     "from local_module import load_temp_profile\n",
     "\n",
-    "data = load_temp_profile(name=\"input-gen\", add_sssp=True)\n",
+    "data = load_temp_profile(name=\"input-gen\", add_sssp=True, add_structure_si=True)\n",
     "data"
    ]
   },
@@ -118,8 +118,8 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "for structure in yield_structures(\"cod\", 'chemical_formula_hill = \"Si\"', max_results=2):\n",
-    "    print(structure)"
+    "# for structure in yield_structures(\"cod\", 'chemical_formula_hill = \"Si\"', max_results=2):\n",
+    "#     print(structure)"
    ]
   },
   {
@@ -219,7 +219,9 @@
    "source": [
     "group = orm.load_group(\"my_group\")\n",
     "\n",
-    "for structure in yield_structures(\"cod\", 'chemical_formula_hill = \"Si\"', max_results=2):\n",
+    "other_structure = data.structure.clone().store()\n",
+    "\n",
+    "for structure in [data.structure, other_structure]:\n",
     "    structure.store()\n",
     "    group.add_nodes(structure)"
    ]