add correct energy for test

alinelena · alinelena · commit 61c6b0c7d1ae · 2025-02-14T12:08:31.000Z
diff --git a/janus_core/helpers/mlip_calculators.py b/janus_core/helpers/mlip_calculators.py
@@ -233,7 +233,7 @@ def choose_calculator(
             model_path = "EquiformerV2-31M-S2EF-OC20-All+MD"
         kwargs.setdefault("local_cache", "pretrained_models")
         cpu = False
-        if device == 'cpu'
+        if device == 'cpu':
            cpu = True
 
         calculator = OCPCalculator(model_name=model_path, cpu=cpu, **kwargs)
diff --git a/tests/test_single_point.py b/tests/test_single_point.py
@@ -284,7 +284,7 @@ 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"}),
-    ("fairchem", "cpu", -27.061979293823242, {"model": "EquiformerV2-31M-S2EF-OC20-All+MD"}),
+    ("fairchem", "cpu", -0.7478368282318115, {"model": "EquiformerV2-31M-S2EF-OC20-All+MD"}),
 ]
 
 

Original file line number	Diff line number	Diff line change
`@@ -284,7 +284,7 @@ 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`		`- ("fairchem", "cpu", -27.061979293823242, {"model": "EquiformerV2-31M-S2EF-OC20-All+MD"}),`
	`287`	`+ ("fairchem", "cpu", -0.7478368282318115, {"model": "EquiformerV2-31M-S2EF-OC20-All+MD"}),`
`288`	`288`	`]`
`289`	`289`
`290`	`290`