update with atol

lilyminium · lilyminium · commit bd109612d924 · 2026-04-02T10:23:46.000+11:00
diff --git a/src/tests/test_liquid.py b/src/tests/test_liquid.py
@@ -56,7 +56,7 @@ def test_mbar_weights_match_reference(mbar_weights):
     assert mbar_weights.shape == W_ref.shape, (
         f"Weight matrix shape mismatch: got {mbar_weights.shape}, expected {W_ref.shape}"
     )
-    np.testing.assert_allclose(mbar_weights, W_ref, atol=1e-10, rtol=1e-2,
+    np.testing.assert_allclose(mbar_weights, W_ref, atol=1e-7, rtol=1e-2,
                                err_msg="MBAR weights differ from v3 reference beyond rtol=1e-2")
 
 class TestWaterTutorial(ForceBalanceTestCase):

Original file line number	Diff line number	Diff line change
`@@ -56,7 +56,7 @@ def test_mbar_weights_match_reference(mbar_weights):`
`56`	`56`	`assert mbar_weights.shape == W_ref.shape, (`
`57`	`57`	`f"Weight matrix shape mismatch: got {mbar_weights.shape}, expected {W_ref.shape}"`
`58`	`58`	`)`
`59`		`- np.testing.assert_allclose(mbar_weights, W_ref, atol=1e-10, rtol=1e-2,`
	`59`	`+ np.testing.assert_allclose(mbar_weights, W_ref, atol=1e-7, rtol=1e-2,`
`60`	`60`	`err_msg="MBAR weights differ from v3 reference beyond rtol=1e-2")`
`61`	`61`
`62`	`62`	`class TestWaterTutorial(ForceBalanceTestCase):`