diff --git a/src/RosettaPy/__init__.py b/src/RosettaPy/__init__.py index 271a077..4259807 100644 --- a/src/RosettaPy/__init__.py +++ b/src/RosettaPy/__init__.py @@ -22,4 +22,4 @@ "RosettaCartesianddGAnalyser", ] -__version__ = "0.2.11-post.2" +__version__ = "0.2.11-post.3" diff --git a/src/RosettaPy/rosetta.py b/src/RosettaPy/rosetta.py index ef74bff..d491e91 100644 --- a/src/RosettaPy/rosetta.py +++ b/src/RosettaPy/rosetta.py @@ -157,12 +157,27 @@ def setup_tasks_native( if inputs: base_cmd_copy.extend(tree.flatten([expand_input_dict(input_dict) for input_dict in inputs])) + suffix = None + if "-suffix" in base_cmd_copy: + user_suffix_idx = base_cmd_copy.index("-suffix") + suffix = base_cmd_copy[user_suffix_idx + 1] + base_cmd_copy.pop(user_suffix_idx + 1) + base_cmd_copy.pop(user_suffix_idx) + + warnings.warn( + UserWarning( + "Option `-suffix` has already been specified in the base command. " + f"This will be merged as `{suffix}_xxxxx`" + ), + stacklevel=2, + ) + cmd_jobs = [ RosettaCmdTask( cmd=base_cmd_copy + [ "-suffix", - f"_{i:05}", + f"{suffix or ''}_{i:05}", "-no_nstruct_label", "-out:file:scorefile", f"{self.job_id}.score.{i:05}.sc",