Fix test_ccd.py

kavanase · kavanase · commit fe9ebdc72711 · 2025-01-17T10:57:26.000Z
diff --git a/tests/test_ccd.py b/tests/test_ccd.py
@@ -24,7 +24,7 @@ def hd0(v_ga):
     )
     assert hd0.spin_index == 1
     assert pytest.approx(hd0.distortions[1]) == 0.0
-    assert pytest.approx(hd0.omega_eV) == 0.03268045792725
+    assert pytest.approx(hd0.omega_eV, rel=1e-4) == 0.03268045792725
     assert hd0.defect_band == [(138, 0, 1), (138, 1, 1)]
     assert hd0._get_ediff(output_order="bks").shape == (216, 2, 2)
     assert hd0._get_ediff(output_order="skb").shape == (2, 2, 216)

Original file line number	Diff line number	Diff line change
`@@ -24,7 +24,7 @@ def hd0(v_ga):`
`24`	`24`	`)`
`25`	`25`	`assert hd0.spin_index == 1`
`26`	`26`	`assert pytest.approx(hd0.distortions[1]) == 0.0`
`27`		`- assert pytest.approx(hd0.omega_eV) == 0.03268045792725`
	`27`	`+ assert pytest.approx(hd0.omega_eV, rel=1e-4) == 0.03268045792725`
`28`	`28`	`assert hd0.defect_band == [(138, 0, 1), (138, 1, 1)]`
`29`	`29`	`assert hd0._get_ediff(output_order="bks").shape == (216, 2, 2)`
`30`	`30`	`assert hd0._get_ediff(output_order="skb").shape == (2, 2, 216)`