whoops thats why

tests/vasp/test_jobs.py

@@ -7,7 +7,9 @@
 import pytest
 from monty.os import cd
 from monty.tempfile import ScratchDir
+from pymatgen.core import Structure
 from pymatgen.io.vasp import Incar, Kpoints, Poscar
+from pymatgen.io.vasp.sets import MPRelaxSet
 
 from custodian.vasp.jobs import GenerateVaspInputJob, VaspJob, VaspNEBJob, _gamma_point_only_check
 from tests.conftest import TEST_FILES
@@ -183,32 +185,32 @@ def test_run(self) -> None:
             kpoints = Kpoints.from_file("KPOINTS")
             assert str(kpoints.style) == "Reciprocal"
 
+
 class TestAutoGamma:
     """
     Test that a VASP job can automatically detect when only 1 k-point at GAMMA is used.
     """
-    from pymatgen.core import Structure
-    from pymatgen.io.vasp.sets import MPRelaxSet
-
-    # Isolated atom in PBC
-    structure = Structure(
-        lattice = [[15 + 0.1*i if i == j else 0. for j in range(3)] for i in range(3)],
-        species = ["Na"],
-        coords = [[0.5 for _ in range(3)]]
-    )
-
-    vis = MPRelaxSet(structure=structure)
-    assert vis.kpoints.kpts == [(1, 1, 1)]
-    assert vis.kpoints.style.name == "Gamma"
-    assert _gamma_point_only_check(vis.get_input_set())
-
-    # no longer Gamma-centered
-    vis = MPRelaxSet(structure=structure,user_kpoints_settings=Kpoints(kpts_shift=(0.1,0.,0.)))
-    assert not _gamma_point_only_check(vis.get_input_set())
-
-    # have to increase KSPACING or this will result in a non 1 x 1 x 1 grid
-    vis = MPRelaxSet(structure=structure,user_incar_settings={"KSPACING": 0.5})
-    assert _gamma_point_only_check(vis.get_input_set())
-
-    vis = MPRelaxSet(structure=structure,user_incar_settings={"KSPACING": 0.5, "KGAMMA": False})
-    assert not _gamma_point_only_check(vis.get_input_set())
+
+    def test_gamma_checks(self) -> None:
+        # Isolated atom in PBC
+        structure = Structure(
+            lattice=[[15 + 0.1 * i if i == j else 0.0 for j in range(3)] for i in range(3)],
+            species=["Na"],
+            coords=[[0.5 for _ in range(3)]],
+        )
+
+        vis = MPRelaxSet(structure=structure)
+        assert vis.kpoints.kpts == [(1, 1, 1)]
+        assert vis.kpoints.style.name == "Gamma"
+        assert _gamma_point_only_check(vis.get_input_set())
+
+        # no longer Gamma-centered
+        vis = MPRelaxSet(structure=structure, user_kpoints_settings=Kpoints(kpts_shift=(0.1, 0.0, 0.0)))
+        assert not _gamma_point_only_check(vis.get_input_set())
+
+        # have to increase KSPACING or this will result in a non 1 x 1 x 1 grid
+        vis = MPRelaxSet(structure=structure, user_incar_settings={"KSPACING": 0.5})
+        assert _gamma_point_only_check(vis.get_input_set())
+
+        vis = MPRelaxSet(structure=structure, user_incar_settings={"KSPACING": 0.5, "KGAMMA": False})
+        assert not _gamma_point_only_check(vis.get_input_set())