add debug message

graeter-group · Dec 19, 2023 · 29fa11f · 29fa11f
1 parent 8096848
commit 29fa11f
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/grappa_interface.py b/src/grappa_interface.py
@@ -236,7 +236,7 @@ def parameterize_topology(
     ) -> Topology:
         ## get atoms, bonds, radicals in required format
         mol = build_molecule(current_topology)
-        mol.to_json("in.json")
+        logger.debug(mol.to_dict())
 
         # load model, tag will be changed to be more permanent
         model_tag = "https://github.com/LeifSeute/test_torchhub/releases/download/test_release_radicals/radical_model_12142023.pth"