new calculator syntax in test_run_train

ACEsuit · Oct 29, 2024 · 7a19ed6 · 7a19ed6
1 parent 8d9f6cb
commit 7a19ed6
Showing 1 changed file with 8 additions and 4 deletions.
diff --git a/tests/test_run_train.py b/tests/test_run_train.py
@@ -686,15 +686,19 @@ def test_run_train_foundation_multihead_json(tmp_path, fitting_configs):
     p = subprocess.run(cmd.split(), env=run_env, check=True)
     assert p.returncode == 0
 
-    calc = MACECalculator(
-        model_paths=tmp_path / "MACE.model", device="cpu", default_dtype="float64"
-    )
-
     Es = []
     for at in fitting_configs:
+        config_head = at.info.get("head", "MP2")
+        calc = MACECalculator(
+            model_paths=tmp_path / "MACE.model",
+            device="cpu",
+            default_dtype="float64",
+            head=config_head,
+        )
         at.calc = calc
         Es.append(at.get_potential_energy())
 
+
     print("Es", Es)
     # from a run on 20/08/2024 on commit
     ref_Es = [