add tests

alinelena · alinelena · commit 6f9d83666c5b · 2025-02-14T13:51:48.000Z
diff --git a/janus_core/helpers/mlip_calculators.py b/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)
 
diff --git a/tests/test_single_point.py b/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"}),
 ]
 
 

Original file line number	Diff line number	Diff line change
`@@ -284,6 +284,8 @@ def test_mlips(arch, device, expected_energy):`
`284`	`284`	`("sevennet", "cpu", -27.061979293823242, {"model_path": SEVENNET_PATH}),`
`285`	`285`	`("sevennet", "cpu", -27.061979293823242, {}),`
`286`	`286`	`("sevennet", "cpu", -27.061979293823242, {"model_path": "SevenNet-0_11July2024"}),`
	`287`	`+ ("orb", "cpu", -27.088973999023438, {}),`
	`288`	`+ ("orb", "cpu", -27.088973999023438, {"model_path": "orb-v2"}),`
`287`	`289`	`]`
`288`	`290`
`289`	`291`