swap multihead test to float64

ACEsuit · Sep 2, 2024 · 3fb8b60 · 3fb8b60
1 parent 4e0cc27
commit 3fb8b60
Showing 1 changed file with 23 additions and 23 deletions.
diff --git a/tests/test_run_train.py b/tests/test_run_train.py
@@ -319,7 +319,7 @@ def test_run_train_multihead(tmp_path, fitting_configs):
     mace_params["loss"] = "weighted"
     mace_params["hidden_irreps"] = "128x0e"
     mace_params["r_max"] = 6.0
-    mace_params["default_dtype"] = "float32"
+    mace_params["default_dtype"] = "float64"
     mace_params["num_radial_basis"] = 10
     mace_params["interaction_first"] = "RealAgnosticResidualInteractionBlock"
     mace_params["config"] = tmp_path / "config.yaml"
@@ -349,7 +349,7 @@ def test_run_train_multihead(tmp_path, fitting_configs):
     assert p.returncode == 0
 
     calc = MACECalculator(
-        tmp_path / "MACE.model", device="cpu", default_dtype="float32"
+        tmp_path / "MACE.model", device="cpu", default_dtype="float64"
     )
 
     Es = []
@@ -358,30 +358,30 @@ def test_run_train_multihead(tmp_path, fitting_configs):
         Es.append(at.get_potential_energy())
 
     print("Es", Es)
-    # from a run on 22/08/2024 on commit
+    # from a run on 02/09/2024 on develop branch
     ref_Es = [
         0.0,
         0.0,
-        0.1492728888988495,
-        0.12760481238365173,
-        0.18094804883003235,
-        0.2017526775598526,
-        0.09473809599876404,
-        0.20055484771728516,
-        0.1673969328403473,
-        0.1053609699010849,
-        0.29178786277770996,
-        0.06670654565095901,
-        0.09736010432243347,
-        0.23458734154701233,
-        0.09877493232488632,
-        -0.022957436740398407,
-        0.2738725543022156,
-        0.13694337010383606,
-        0.12737643718719482,
-        -0.07650933414697647,
-        -0.012938144616782665,
-        0.061228662729263306,
+        0.10637113905361611,
+        -0.012499594026624754,
+        0.08983077108171753,
+        0.21071322543112597,
+        -0.028921849222784398,
+        -0.02423359575741567,
+        0.022923252188079057,
+        -0.02048334610058991,
+        0.4349711162741364,
+        -0.04455577015569887,
+        -0.09765806785570091,
+        0.16013134616829822,
+        0.0758442928017698,
+        -0.05931856557011721,
+        0.33964473532953265,
+        0.134338442158641,
+        0.18024119757783053,
+        -0.18914740992058765,
+        -0.06503477155294624,
+        0.03436649147415213,
     ]
     assert np.allclose(Es, ref_Es)