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Sort clusters dataframes by name to ensure consistent top conf
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@rashatwi
rashatwi committed Mar 4, 2024
1 parent 33ce7e9 commit e1caa6e
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2 changes: 1 addition & 1 deletion mdproptools/structural/cluster_analysis.py
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Expand Up @@ -450,7 +450,7 @@ def get_unique_configurations(
"configurations"
)
merge_cols = [i for i in list(df.columns) if i.startswith("atoms_")]
print(df)
df = df.sort_values("cluster")
top_config = top_config.merge(
df[["cluster"] + merge_cols], on=merge_cols
).drop_duplicates(merge_cols)
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2 changes: 1 addition & 1 deletion tests/structural/test_files/clusters.csv
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96 changes: 48 additions & 48 deletions tests/structural/test_files/conf_1.xyz
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128 changes: 64 additions & 64 deletions tests/structural/test_files/conf_2.xyz
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98 changes: 49 additions & 49 deletions tests/structural/test_files/conf_3.xyz
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2 changes: 1 addition & 1 deletion tests/structural/test_files/top_conf.csv
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Git LFS file not shown

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