merge with main

.bumpversion.cfg

@@ -15,3 +15,7 @@ replace = version = "{new_version}"
 [bumpversion:file:CITATION.cff]
 search = version: "{current_version}"
 replace = version: "{new_version}"
+
+[bumpversion:file:requirements-docker.txt]
+search = deeprank2==current_version
+replace = deeprank2==new_version

deeprank2/features/secondary_structure.py

@@ -38,6 +38,11 @@ def _get_records(lines: list[str]) -> list[str]:
 
 
 def _check_pdb(pdb_path: str) -> None:
+    """Check whether pdb metadata required for DSSP exists and auto-fix in place where possible.
+
+    Args:
+        pdb_path: file location of pdb file
+    """
     fix_pdb = False
     with open(pdb_path, encoding="utf-8") as f:
         lines = f.readlines()

env/requirements-docker.txt

@@ -1 +1 @@
-deeprank2>=3.0.1
+deeprank2==3.0.2