diff --git a/xchemalign/aligner.py b/xchemalign/aligner.py index 6971ba5..aea6284 100644 --- a/xchemalign/aligner.py +++ b/xchemalign/aligner.py @@ -329,6 +329,9 @@ def _perform_alignments(self, meta): # Get the datasets datasets, reference_datasets, new_datasets = get_datasets_from_crystals(crystals, self.base_dir) + print(datasets) + raise Exception + # Get assemblies if source_fs_model: