updated tests

ACEsuit · Jun 4, 2024 · 54eb5c7 · 54eb5c7
1 parent 967f0bf
commit 54eb5c7
Showing 1 changed file with 42 additions and 42 deletions.
diff --git a/tests/test_run_train.py b/tests/test_run_train.py
@@ -107,30 +107,30 @@ def test_run_train(tmp_path, fitting_configs):
         Es.append(at.get_potential_energy())
 
     print("Es", Es)
-    # from a run on 28/03/2023 on main 88d49f9ed6925dec07d1777043a36e1fe4872ff3
+    # from a run on 04/06/2024 on stress_bugfix 967f0bfb6490086599da247874b24595d149caa7
     ref_Es = [
         0.0,
         0.0,
-        -0.03911274694160493,
-        -0.0913651377675312,
-        -0.14973695873658766,
-        -0.0664839502025434,
-        -0.09968814898703926,
-        0.1248460531971883,
-        -0.0647495831154953,
-        -0.14589298347245963,
-        0.12918668431788108,
-        -0.13996496272772996,
-        -0.053211348522482806,
-        0.07845141245421094,
-        -0.08901520083723416,
-        -0.15467129065263446,
-        0.007727727865546765,
-        -0.04502061132025605,
-        -0.035848783030374,
-        -0.24410687104937906,
-        -0.0839034724949955,
-        -0.14756571357354326,
+        -0.039181344585828524,
+        -0.0915223395136733,
+        -0.14953484236456582,
+        -0.06662480820063998,
+        -0.09983737353050133,
+        0.12477442296789745,
+        -0.06486086271762856,
+        -0.1460607988519944,
+        0.12886334908465508,
+        -0.14000990081920373,
+        -0.05319886578958313,
+        0.07780520158391,
+        -0.08895480281886901,
+        -0.15474719614734422,
+        0.007756765146527644,
+        -0.044879267197498685,
+        -0.036065736712447574,
+        -0.24413743841886623,
+        -0.0838104612106429,
+        -0.14751978636626545
     ]
 
     assert np.allclose(Es, ref_Es)
@@ -178,30 +178,30 @@ def test_run_train_missing_data(tmp_path, fitting_configs):
         Es.append(at.get_potential_energy())
 
     print("Es", Es)
-    # from a run on 28/03/2023 on main 88d49f9ed6925dec07d1777043a36e1fe4872ff3
+    # from a run on 04/06/2024 on stress_bugfix 967f0bfb6490086599da247874b24595d149caa7
     ref_Es = [
         0.0,
         0.0,
-        -0.05449966431966507,
-        -0.11237663925685797,
-        0.03914539466246801,
-        -0.07500800414261456,
-        -0.13471106701173396,
-        0.02937255038020199,
-        -0.0652196693921633,
-        -0.14946129637190012,
-        0.19412338220281133,
-        -0.13546947741234333,
-        -0.05235148626886153,
-        -0.04957190959243316,
-        -0.07081384032242896,
-        -0.24575839901841345,
-        -0.0020512332640394916,
-        -0.038630330106902526,
-        -0.13621347044601181,
-        -0.2338465954158298,
-        -0.11777474787291177,
-        -0.14895508008918812,
+        -0.05464025113696155,
+        -0.11272131295940478,
+        0.039200919331076826,
+        -0.07517990972827505,
+        -0.13504202474582666,
+        0.0292022872055344,
+        -0.06541099574579018,
+        -0.1497824717832886,
+        0.19397709360828813,
+        -0.13587609467143014,
+        -0.05242956276828463,
+        -0.0504862057364953,
+        -0.07095795959430119,
+        -0.2463753796753703,
+        -0.002031543147676121,
+        -0.03864918790300681,
+        -0.13680153117705554,
+        -0.23418951968636786,
+        -0.11790833839379238,
+        -0.14930562311066484
     ]
     assert np.allclose(Es, ref_Es)