add tests

Author: alinelena

janus_core/helpers/mlip_calculators.py

@@ -250,7 +250,7 @@ def choose_calculator(
         elif isinstance(model_path, GraphRegressor):
             model = model_path
         else:
-            model = orb_ff.orb_v1_mptraj_only()
+            model = orb_ff.orb_v2()
 
         calculator = ORBCalculator(model=model, device=device, **kwargs)
 

tests/test_single_point.py

@@ -284,6 +284,8 @@ def test_mlips(arch, device, expected_energy):
     ("sevennet", "cpu", -27.061979293823242, {"model_path": SEVENNET_PATH}),
     ("sevennet", "cpu", -27.061979293823242, {}),
     ("sevennet", "cpu", -27.061979293823242, {"model_path": "SevenNet-0_11July2024"}),
+    ("orb", "cpu", -27.088973999023438, {}),
+    ("orb", "cpu", -27.088973999023438, {"model_path": "orb-v2"}),
 ]