Link rotation and single point

kmlefran · Feb 27, 2024 · 1f820b4 · 1f820b4
1 parent 4e3723f
commit 1f820b4
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Showing 2 changed files with 4 additions and 2 deletions.
diff --git a/aiida_aimall/__init__.py b/aiida_aimall/__init__.py
@@ -4,4 +4,4 @@
 A plugin to interface AIMAll with AiiDA
 """
 
-__version__ = "0.6.9"
+__version__ = "0.6.10"
diff --git a/aiida_aimall/workchains.py b/aiida_aimall/workchains.py
@@ -498,7 +498,9 @@ def aim_reor(self):
     def g16_sp(self):
         """Run Gaussian Single Point calculation"""
         builder = GaussianCalculation.get_builder()
-        builder.structure_str = self.inputs.structure_str
+        builder.structure_str = self.ctx.prereor_aim.get_outgoing().get_node_by_label(
+            "rotated_structure"
+        )
         builder.parameters = self.inputs.g16_sp_params
         if "frag_label" in self.inputs:
             builder.fragment_label = self.inputs.frag_label