fix the pytest

Signed-off-by: Runze Liu <[email protected]>
materialsvirtuallab · Sep 6, 2024 · 2e3b2c3 · 2e3b2c3
1 parent 26a45b2
commit 2e3b2c3
Showing 1 changed file with 9 additions and 10 deletions.
diff --git a/tests/test_relaxation.py b/tests/test_relaxation.py
@@ -19,7 +19,7 @@
 
 @pytest.mark.parametrize(
     ("cell_filter", "expected_a", "expected_energy"),
-    [(ExpCellFilter, 3.288585, -14.176882), (FrechetCellFilter, 3.291071, -14.176743)],
+    [(ExpCellFilter, 3.288585, -14.176867), (FrechetCellFilter, 3.291072, -14.176713)],
 )
 def test_relax_calc_relax_cell(
     Li2O: Structure,
@@ -54,7 +54,7 @@ def test_relax_calc_relax_cell(
     assert final_struct.volume == pytest.approx(a * b * c / 2**0.5, abs=0.1)
 
 
-@pytest.mark.parametrize(("expected_a", "expected_energy"), [(3.291071, -14.1767423)])
+@pytest.mark.parametrize(("expected_a", "expected_energy"), [(3.291072, -14.176713)])
 def test_relax_calc_relax_atoms(
     Li2O: Structure, M3GNetCalc: M3GNetCalculator, tmp_path: Path, expected_a: float, expected_energy: float
 ) -> None:
@@ -82,28 +82,27 @@ def test_relax_calc_relax_atoms(
     ("expected_energy", "expected_forces", "expected_stresses"),
     [
         (
-            -14.176743,
+            -14.176713,
             np.array(
                 [
-                    [-4.252263e-03, -3.029412e-03, -7.360560e-03],
-                    [4.272716e-03, 3.017864e-03, 7.360807e-03],
-                    [-2.035008e-05, 1.152878e-05, -2.714805e-07],
+                    [6.577218e-06, 1.851469e-06, -7.080846e-06],
+                    [-4.507415e-03, -3.310852e-03, -7.090813e-03],
+                    [4.500971e-03, 3.309000e-03, 7.097944e-03],
                 ],
                 dtype=np.float32,
             ),
-            np.array([0.003945, 0.004185, 0.003000, -0.000584, -0.000826, -0.000337], dtype=np.float32),
+            np.array([0.003883, 0.004126, 0.003089, -0.000617, -0.000839, -0.000391], dtype=np.float32),
         ),
     ],
 )
 def test_static_calc(
     Li2O: Structure,
     M3GNetCalc: M3GNetCalculator,
-    tmp_path: Path,
     expected_energy: float,
     expected_forces: ArrayLike,
     expected_stresses: ArrayLike,
 ) -> None:
-    relax_calc = RelaxCalc(M3GNetCalc, traj_file=f"{tmp_path}/li2o_relax.txt", relax_atoms=False, relax_cell=False)
+    relax_calc = RelaxCalc(M3GNetCalc, relax_atoms=False, relax_cell=False)
     result = relax_calc.calc(Li2O)
 
     energy: float = result["energy"]
@@ -115,7 +114,7 @@ def test_static_calc(
     assert np.allclose(stresses, expected_stresses, rtol=1e-3)
 
 
-@pytest.mark.parametrize(("cell_filter", "expected_a"), [(ExpCellFilter, 3.288585), (FrechetCellFilter, 3.291071)])
+@pytest.mark.parametrize(("cell_filter", "expected_a"), [(ExpCellFilter, 3.288585), (FrechetCellFilter, 3.291072)])
 def test_relax_calc_many(Li2O: Structure, M3GNetCalc: M3GNetCalculator, cell_filter: Filter, expected_a: float) -> None:
     relax_calc = RelaxCalc(M3GNetCalc, optimizer="FIRE", cell_filter=cell_filter)
     results = list(relax_calc.calc_many([Li2O] * 2))