set matpes flow default to align with paper default

Author: Aaron Kaplan

src/atomate2/vasp/flows/matpes.py

@@ -58,16 +58,7 @@ class MatPesStaticFlowMaker(Maker):
             copy_vasp_kwargs={"additional_vasp_files": ("WAVECAR",)}
         )
     )
-    # optional 3rd PBE+U static in case structure contains elements with +U corrections
-    static3: Maker | None = field(
-        default_factory=lambda: MatPesGGAStaticMaker(
-            name="MatPES GGA+U static",
-            input_set_generator=MatPESStaticSet(
-                user_incar_settings={"LDAU:": True},  # enable +U corrections
-            ),
-            copy_vasp_kwargs={"additional_vasp_files": ("WAVECAR",)},
-        )
-    )
+    static3: Maker | None = None
 
     def __post_init__(self) -> None:
         """Validate flow."""

tests/vasp/flows/test_matpes.py

@@ -6,6 +6,7 @@
 from pymatgen.core import Structure
 
 from atomate2.vasp.flows.matpes import MatPesStaticFlowMaker
+from atomate2.vasp.jobs.matpes import MatPesGGAStaticMaker
 
 
 def test_matpes_static_flow_maker(mock_vasp, clean_dir, vasp_test_dir):
@@ -59,7 +60,9 @@ def test_matpes_static_flow_maker(mock_vasp, clean_dir, vasp_test_dir):
     assert flow[0].name == "MatPES GGA static"
 
     # Test setting two makers to None
-    flow_maker = MatPesStaticFlowMaker(static1=None, static2=None)
+    flow_maker = MatPesStaticFlowMaker(
+        static1=None, static2=None, static3=MatPesGGAStaticMaker()
+    )
     flow = flow_maker.make(si_struct)
     assert len(flow) == 0
 
@@ -68,7 +71,9 @@ def test_matpes_static_flow_maker(mock_vasp, clean_dir, vasp_test_dir):
         MatPesStaticFlowMaker(static1=None, static2=None, static3=None)
 
     # Test no static3 if structure requires no Hubbard U corrections
-    flow_maker = MatPesStaticFlowMaker(static1=None, static2=None)
+    flow_maker = MatPesStaticFlowMaker(
+        static1=None, static2=None, static3=MatPesGGAStaticMaker()
+    )
     flow = flow_maker.make(si_struct)
     assert len(flow) == 0
     assert flow.output == {}