From 707de8d09e89baff4c20469a44e2e9837421f0cb Mon Sep 17 00:00:00 2001 From: Rasha Atwi Date: Mon, 4 Mar 2024 13:18:31 -0500 Subject: [PATCH] Debugging (test) --- mdproptools/structural/cluster_analysis.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mdproptools/structural/cluster_analysis.py b/mdproptools/structural/cluster_analysis.py index 641331c..c06b718 100644 --- a/mdproptools/structural/cluster_analysis.py +++ b/mdproptools/structural/cluster_analysis.py @@ -450,10 +450,10 @@ def get_unique_configurations( "configurations" ) merge_cols = [i for i in list(df.columns) if i.startswith("atoms_")] + print(df) 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)