Merge pull request #1091 from haddocking/np2-upgrade

numpy upgrade
haddocking · Oct 11, 2024 · 2ec9a8b · 2ec9a8b
2 parents a9f9c13 + bbd345f
commit 2ec9a8b
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -37,7 +37,7 @@ dependencies = [
   'pdb-tools>=2.5.0',
   'biopython==1.*',
   'jsonpickle>=2.1.0',
-  'numpy==1.*',
+  'numpy==2.*',
   'pyyaml>=6.0',
   'scipy>=1.10.0',
   'toml>=0.10.2',

diff --git a/src/haddock/libs/libinteractive.py b/src/haddock/libs/libinteractive.py
@@ -31,7 +31,7 @@ def handle_ss_file(
     """
     # now we want to calculate mean and std dev of the scores on df_ss
     # first sort the dataframe by score
-    df_ss.sort_values(by=["score"], inplace=True)
+    df_ss.sort_values(by=["score", "caprieval_rank"], inplace=True)
     # groupby cluster_id
     df_ss_grouped = df_ss.groupby("cluster_id")
     # calculate the mean and standard deviation of the first 4 elements