fix: add reasonable abs. threshold to the XTB tests

eljost · Oct 7, 2022 · dc99913 · dc99913
1 parent 4e35401
commit dc99913
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Showing 3 changed files with 8 additions and 7 deletions.
diff --git a/tests/test_afir/test_afir.py b/tests/test_afir/test_afir.py
@@ -81,8 +81,9 @@ def test_three_frag_afir():
     assert geom.energy == pytest.approx(-22.58019, abs=1e-4)
 
     c3d = geom.coords3d
-    assert np.linalg.norm(c3d[3] - c3d[9]) == pytest.approx(2.610, abs=1e-3)
-    assert np.linalg.norm(c3d[2] - c3d[0]) == pytest.approx(3.763, abs=1e-3)
+    # These values are quiet sensitive to the xtb version (6.4.1 vs 6.5.1)
+    assert np.linalg.norm(c3d[3] - c3d[9]) == pytest.approx(2.610, abs=1e-2)
+    assert np.linalg.norm(c3d[2] - c3d[0]) == pytest.approx(3.763, abs=1e-2)
 
 
 @using("pyscf")

diff --git a/tests/test_modekill/test_modekill.py b/tests/test_modekill/test_modekill.py
@@ -17,15 +17,15 @@ def test_modekill_xtb(this_dir):
     geom.set_calculator(calc)
     w, v = np.linalg.eigh(geom.mw_hessian)
     nus = eigval_to_wavenumber(w)
-    np.testing.assert_allclose(nus[[0, 1]], (-199.668834, -94.054391), atol=1e-5)
+    np.testing.assert_allclose(nus[[0, 1]], (-199.668834, -94.054391), atol=1e-2)
 
     modekill = ModeKill(geom, kill_inds=[0, ])
     modekill.run()
 
     w, v = np.linalg.eigh(geom.mw_hessian)
     nus = eigval_to_wavenumber(w)
 
-    assert nus[0] == pytest.approx(-96.202534)
+    assert nus[0] == pytest.approx(-96.202534, abs=1e-2)
 
 
 @using("pyscf")
@@ -37,12 +37,12 @@ def test_modekill_pyscf(this_dir):
 
     w, v = np.linalg.eigh(geom.eckart_projection(geom.mw_hessian))
     nus = eigval_to_wavenumber(w)
-    assert nus[0] == pytest.approx(-266.2978391005)
+    assert nus[0] == pytest.approx(-266.2978391005, abs=1e-2)
 
     modekill = ModeKill(geom, kill_inds=[0, ])
     modekill.run()
     assert modekill.converged
 
     w, v = np.linalg.eigh(geom.eckart_projection(geom.mw_hessian))
     nus = eigval_to_wavenumber(w)
-    assert nus[0] == pytest.approx(324.4358155, abs=1e-4)
+    assert nus[0] == pytest.approx(324.4358155, abs=1e-2)
diff --git a/tests/test_xtb/test_xtb.py b/tests/test_xtb/test_xtb.py
@@ -26,7 +26,7 @@ def test_xtb_energy(geom):
 def test_xtb_forces(geom):
     forces = geom.forces
     norm = np.linalg.norm(forces)
-    assert norm == pytest.approx(0.0000923641)
+    assert norm == pytest.approx(0.0000923641, abs=1e-6)
 
 
 @using("xtb")