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kmlefran · Jan 30, 2024 · befd54e · befd54e
1 parent e103cd1
commit befd54e
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Showing 2 changed files with 1 addition 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__ = "0.5.11"
+__version__ = "0.5.12"
diff --git a/aiida_aimall/workchains.py b/aiida_aimall/workchains.py
@@ -225,7 +225,6 @@ def generate_cml_fragments(params, cml_Dict, n_procs, prev_smi):
     out_frame = out_frame.drop("numAttachments", axis=1)
 
     node_frame = PDData(out_frame)
-    node_frame.store()
 
     out_dict["cgis_frame"] = node_frame
     out_dict["done_smi"] = List(done_smi)