Debugging (test)

molmd · Mar 4, 2024 · 0a56b2a · 0a56b2a
1 parent 9c6b460
commit 0a56b2a
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/mdproptools/structural/cluster_analysis.py b/mdproptools/structural/cluster_analysis.py
@@ -453,6 +453,7 @@ def get_unique_configurations(
         top_config = top_config.merge(
             df[["cluster"] + merge_cols], on=merge_cols
         ).drop_duplicates(merge_cols)
+        print(top_config)
         for ind, cluster in enumerate(top_config["cluster"]):
             shutil.copy(f"{working_dir}/{cluster}", f"{working_dir}/conf_{ind+1}.xyz")
         top_config.to_csv(f"{working_dir}/top_conf.csv", index=False)