fix test_set_kspacing_and_auto_ismear

materialsproject · Oct 18, 2023 · a9389d3 · a9389d3
1 parent b7f9e1c
commit a9389d3
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Showing 2 changed files with 13 additions and 16 deletions.
diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py
@@ -692,6 +692,7 @@ def _get_incar(
         elif isinstance(self.auto_kspacing, float):
             # interpret auto_kspacing as bandgap and set KSPACING based on user input
             bandgap = self.auto_kspacing
+
         _set_kspacing(incar, incar_settings, self.user_incar_settings, bandgap, kpoints)
 
         # apply updates from auto options, careful not to override user_incar_settings
@@ -1112,14 +1113,16 @@ def _set_kspacing(
 
     elif "KSPACING" in user_incar_settings:
         incar["KSPACING"] = user_incar_settings["KSPACING"]
-    elif incar_settings.get("KSPACING") and isinstance(bandgap, float):
+
+    elif incar_settings.get("KSPACING") and isinstance(bandgap, (int, float)):
         # will always default to 0.22 in first run as one
         # cannot be sure if one treats a metal or
         # semiconductor/insulator
         incar["KSPACING"] = _get_kspacing(bandgap)
         # This should default to ISMEAR=0 if band gap is not known (first computation)
         # if not from_prev:
         #     # be careful to not override user_incar_settings
+
     elif incar_settings.get("KSPACING"):
         incar["KSPACING"] = incar_settings["KSPACING"]
 

diff --git a/tests/vasp/test_sets.py b/tests/vasp/test_sets.py
@@ -131,13 +131,7 @@ def test_incar_magmoms_precedence(structure, user_incar_settings, request) -> No
         ]
 
 
-@pytest.mark.parametrize(
-    "structure",
-    [
-        "struct_no_magmoms",
-        "struct_no_u_params",
-    ],
-)
+@pytest.mark.parametrize("structure", ["struct_no_magmoms", "struct_no_u_params"])
 def test_set_u_params(structure, request) -> None:
     structure = request.getfixturevalue(structure)
     input_gen = StaticSetGenerator()
@@ -171,17 +165,17 @@ def test_set_u_params(structure, request) -> None:
     "bandgap, expected_params",
     [
         (0, {"KSPACING": 0.22, "ISMEAR": 2, "SIGMA": 0.2}),
-        (0.1, {"KSPACING": 0.269695615, "ISMEAR": 0, "SIGMA": 0.05}),
-        (1, {"KSPACING": 0.302352354, "ISMEAR": 0, "SIGMA": 0.05}),
-        (2, {"KSPACING": 0.349355136, "ISMEAR": 0, "SIGMA": 0.05}),
-        (5, {"KSPACING": 0.44, "ISMEAR": 0, "SIGMA": 0.05}),
-        (10, {"KSPACING": 0.44, "ISMEAR": 0, "SIGMA": 0.05}),
+        (0.1, {"KSPACING": 0.269695615, "ISMEAR": -5, "SIGMA": 0.05}),
+        (1, {"KSPACING": 0.302352354, "ISMEAR": -5, "SIGMA": 0.05}),
+        (2, {"KSPACING": 0.349355136, "ISMEAR": -5, "SIGMA": 0.05}),
+        (5, {"KSPACING": 0.44, "ISMEAR": -5, "SIGMA": 0.05}),
+        (10, {"KSPACING": 0.44, "ISMEAR": -5, "SIGMA": 0.05}),
     ],
 )
-def test_set_kspacing(struct_no_magmoms, bandgap, expected_params):
-    static_set = StaticSetGenerator(auto_ismear=False)
+def test_set_kspacing_and_auto_ismear(struct_no_magmoms, bandgap, expected_params):
+    static_set = StaticSetGenerator(auto_ismear=True, auto_kspacing=True)
     # need to indicate to atomate2 to use KSPACING instead of KPOINTS
-    static_set.config_dict["INCAR"]["KSPACING"] = 0.1
+    static_set.config_dict["INCAR"]["KSPACING"] = 42  # dummy value
 
     incar = static_set._get_incar(
         structure=struct_no_magmoms,