Fix test

frostedoyster · frostedoyster · commit c92b6ed6a968 · 2024-12-17T11:45:53.000+01:00
diff --git a/src/metatrain/experimental/nanopet/tests/test_regression.py b/src/metatrain/experimental/nanopet/tests/test_regression.py
@@ -115,11 +115,11 @@ def test_regression_train():
 
     expected_output = torch.tensor(
         [
-            [-0.162086308002],
-            [-0.022639814764],
-            [0.000784173608],
-            [0.019549306482],
-            [0.063824191689],
+            [0.99948340654373168945],
+            [0.58770644664764404297],
+            [0.26674023270606994629],
+            [0.53543293476104736328],
+            [0.25562191009521484375],
         ]
     )
 
diff --git a/tests/utils/test_llpr.py b/tests/utils/test_llpr.py
@@ -102,7 +102,7 @@ def test_llpr(tmpdir):
             params.append(param.squeeze())
     weights = torch.cat(params)
 
-    n_ensemble_members = 10000
+    n_ensemble_members = 1000000  # converges slowly...
     llpr_model.calibrate(dataloader)
     llpr_model.generate_ensemble({"energy": weights}, n_ensemble_members)
     assert "energy_ensemble" in llpr_model.capabilities.outputs
@@ -143,7 +143,7 @@ def test_llpr(tmpdir):
     )
 
     torch.testing.assert_close(
-        analytical_uncertainty, ensemble_uncertainty, rtol=1e-2, atol=1e-2
+        analytical_uncertainty, ensemble_uncertainty, rtol=5e-3, atol=0.0
     )
 
 

Original file line number	Diff line number	Diff line change
`@@ -115,11 +115,11 @@ def test_regression_train():`
`115`	`115`
`116`	`116`	`expected_output = torch.tensor(`
`117`	`117`	`[`
`118`		`- [-0.162086308002],`
`119`		`- [-0.022639814764],`
`120`		`- [0.000784173608],`
`121`		`- [0.019549306482],`
`122`		`- [0.063824191689],`
	`118`	`+ [0.99948340654373168945],`
	`119`	`+ [0.58770644664764404297],`
	`120`	`+ [0.26674023270606994629],`
	`121`	`+ [0.53543293476104736328],`
	`122`	`+ [0.25562191009521484375],`
`123`	`123`	`]`
`124`	`124`	`)`
`125`	`125`
Original file line number	Diff line number	Diff line change
`@@ -102,7 +102,7 @@ def test_llpr(tmpdir):`
`102`	`102`	`params.append(param.squeeze())`
`103`	`103`	`weights = torch.cat(params)`
`104`	`104`
`105`		`- n_ensemble_members = 10000`
	`105`	`+ n_ensemble_members = 1000000 # converges slowly...`
`106`	`106`	`llpr_model.calibrate(dataloader)`
`107`	`107`	`llpr_model.generate_ensemble({"energy": weights}, n_ensemble_members)`
`108`	`108`	`assert "energy_ensemble" in llpr_model.capabilities.outputs`
`@@ -143,7 +143,7 @@ def test_llpr(tmpdir):`
`143`	`143`	`)`
`144`	`144`
`145`	`145`	`torch.testing.assert_close(`
`146`		`- analytical_uncertainty, ensemble_uncertainty, rtol=1e-2, atol=1e-2`
	`146`	`+ analytical_uncertainty, ensemble_uncertainty, rtol=5e-3, atol=0.0`
`147`	`147`	`)`
`148`	`148`
`149`	`149`