add additional tol for volume

htz1992213 · Feb 5, 2024 · bcc3572 · bcc3572
1 parent e7929de
commit bcc3572
Showing 1 changed file with 18 additions and 18 deletions.
diff --git a/tests/test_volume.py b/tests/test_volume.py
@@ -28,37 +28,37 @@ def test_molecular_volume(self) -> None:
         lipf6_volume_3 = molecular_volume(self.lipf6, radii_type="Lange")
         lipf6_volume_4 = molecular_volume(self.lipf6, radii_type="pymatgen")
         lipf6_volume_5 = molecular_volume(self.lipf6, molar_volume=False)
-        assert_allclose(lipf6_volume_1, 47.62)
-        assert_allclose(lipf6_volume_2, 43.36)
-        assert_allclose(lipf6_volume_3, 41.49)
-        assert_allclose(lipf6_volume_4, 51.94)
-        assert_allclose(lipf6_volume_5, 79.08)
+        assert_allclose(lipf6_volume_1, 47.62, atol=0.01)
+        assert_allclose(lipf6_volume_2, 43.36, atol=0.01)
+        assert_allclose(lipf6_volume_3, 41.49, atol=0.01)
+        assert_allclose(lipf6_volume_4, 51.94, atol=0.01)
+        assert_allclose(lipf6_volume_5, 79.08, atol=0.01)
         ec_volume_1 = molecular_volume(self.ec)
         ec_volume_2 = molecular_volume(self.ec, exclude_h=False)
         ec_volume_3 = molecular_volume(self.ec, res=1.0)
         ec_volume_4 = molecular_volume(self.ec, radii_type="Lange")
         ec_volume_5 = molecular_volume(self.ec, radii_type="pymatgen")
         ec_volume_6 = molecular_volume(self.ec, molar_volume=False)
-        assert_allclose(ec_volume_1, 38.44)
-        assert_allclose(ec_volume_2, 43.17)
-        assert_allclose(ec_volume_3, 40.95)
-        assert_allclose(ec_volume_4, 41.07)
-        assert_allclose(ec_volume_5, 38.44)
-        assert_allclose(ec_volume_6, 63.83)
+        assert_allclose(ec_volume_1, 38.44, atol=0.01)
+        assert_allclose(ec_volume_2, 43.17, atol=0.01)
+        assert_allclose(ec_volume_3, 40.95, atol=0.01)
+        assert_allclose(ec_volume_4, 41.07, atol=0.01)
+        assert_allclose(ec_volume_5, 38.44, atol=0.01)
+        assert_allclose(ec_volume_6, 63.83, atol=0.01)
         litfsi_volume_1 = molecular_volume(self.litfsi)
         litfsi_volume_2 = molecular_volume(self.litfsi, exclude_h=False)
         litfsi_volume_3 = molecular_volume(self.litfsi, res=1.0)
         litfsi_volume_4 = molecular_volume(self.litfsi, radii_type="Lange")
         litfsi_volume_5 = molecular_volume(self.litfsi, radii_type="pymatgen")
         litfsi_volume_6 = molecular_volume(self.litfsi, molar_volume=False)
         litfsi_volume_7 = molecular_volume(self.litfsi, mode="act", x_size=8, y_size=8, z_size=8)
-        assert_allclose(litfsi_volume_1, 100.16)
-        assert_allclose(litfsi_volume_2, 100.16)
-        assert_allclose(litfsi_volume_3, 99.37)
-        assert_allclose(litfsi_volume_4, 90.78)
-        assert_allclose(litfsi_volume_5, 105.31)
-        assert_allclose(litfsi_volume_6, 166.32)
-        assert_allclose(litfsi_volume_7, 124.66)
+        assert_allclose(litfsi_volume_1, 100.16, atol=0.01)
+        assert_allclose(litfsi_volume_2, 100.16, atol=0.01)
+        assert_allclose(litfsi_volume_3, 99.37, atol=0.01)
+        assert_allclose(litfsi_volume_4, 90.78, atol=0.01)
+        assert_allclose(litfsi_volume_5, 105.31, atol=0.01)
+        assert_allclose(litfsi_volume_6, 166.32, atol=0.01)
+        assert_allclose(litfsi_volume_7, 124.66, atol=0.01)
 
 
 if __name__ == "__main__":