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kmlefran · Dec 5, 2023 · 3a0d2d4 · 3a0d2d4
1 parent 632de18
commit 3a0d2d4
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diff --git a/aiida_aimall/__init__.py b/aiida_aimall/__init__.py
@@ -4,4 +4,4 @@
 A plugin to interface AIMAll with AiiDA
 """
 
-__version__ = "0.2.18"
+__version__ = "0.2.19"
diff --git a/aiida_aimall/workchains.py b/aiida_aimall/workchains.py
@@ -154,7 +154,7 @@ def generate_cml_fragments(params, cml_Dict):
             ):  # pylint:disable=consider-iterating-dictionary
                 out_dict[rep_key] = DictData(value)
             else:
-                with open("repeated_smiles.txt", encoding="utf-8") as of:
+                with open("repeated_smiles.txt", "w", encoding="utf-8") as of:
                     of.write(f"{rep_key} repeated\n")
     col_names = list(out_frame.columns)
     # Find indices of relevant columns