Merge pull request #594 from materialsproject/default-inherit-vasp-in…

…car-false Breaking: default `Atomate2Settings.VASP_INHERIT_INCAR` to `False`
materialsproject · Oct 28, 2023 · 6f7c759 · 6f7c759
2 parents d464012 + 6b9780a
commit 6f7c759
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Showing 4 changed files with 2 additions and 8 deletions.
diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py
@@ -92,7 +92,7 @@ class Atomate2Settings(BaseSettings):
         "to the simulation will be compressed. If False no file is compressed.",
     )
     VASP_INHERIT_INCAR: bool = Field(
-        default=True,
+        default=False,
         description="Whether to inherit INCAR settings from previous calculation. "
         "This might be useful to port Custodian fixes to child jobs but can also be "
         "dangerous e.g. when switching from GGA to meta-GGA or relax to static jobs."

diff --git a/src/atomate2/vasp/jobs/matpes.py b/src/atomate2/vasp/jobs/matpes.py
@@ -52,7 +52,6 @@ class MatPesGGAStaticMaker(BaseVaspMaker):
     input_set_generator: VaspInputGenerator = field(
         default_factory=MatPesGGAStaticSetGenerator
     )
-    inherit_incar: bool = False
 
 
 @dataclass
@@ -88,4 +87,3 @@ class MatPesMetaGGAStaticMaker(BaseVaspMaker):
     input_set_generator: VaspInputGenerator = field(
         default_factory=MatPesMetaGGAStaticSetGenerator
     )
-    inherit_incar: bool = False
diff --git a/src/atomate2/vasp/sets/mp.py b/src/atomate2/vasp/sets/mp.py
@@ -34,7 +34,6 @@ class MPGGARelaxSetGenerator(RelaxSetGenerator):
 
     config_dict: dict = field(default_factory=lambda: _BASE_MP_GGA_RELAX_SET)
     auto_kspacing: bool = True
-    inherit_incar: bool = False
 
 
 @dataclass
@@ -43,7 +42,6 @@ class MPGGAStaticSetGenerator(StaticSetGenerator):
 
     config_dict: dict = field(default_factory=lambda: _BASE_MP_GGA_RELAX_SET)
     auto_kspacing: bool = True
-    inherit_incar: bool = False
 
     def get_incar_updates(
         self,
@@ -90,7 +88,6 @@ class MPMetaGGAStaticSetGenerator(StaticSetGenerator):
 
     config_dict: dict = field(default_factory=lambda: _BASE_MP_R2SCAN_RELAX_SET)
     auto_kspacing: bool = True
-    inherit_incar: bool = False
 
     def get_incar_updates(
         self,
@@ -148,7 +145,6 @@ class MPMetaGGARelaxSetGenerator(RelaxSetGenerator):
     config_dict: dict = field(default_factory=lambda: _BASE_MP_R2SCAN_RELAX_SET)
     bandgap_tol: float = 1e-4
     auto_kspacing: bool = True
-    inherit_incar: bool = False
 
     def get_incar_updates(
         self,

diff --git a/tests/test_data/vasp/Si_hse_optics/hse_optics/inputs/INCAR b/tests/test_data/vasp/Si_hse_optics/hse_optics/inputs/INCAR
@@ -10,7 +10,7 @@ KSPACING = 0.5
 LAECHG = True
 LASPH = True
 LCHARG = False
-LELF = True
+LELF = False
 LHFCALC = True
 LMIXTAU = True
 LOPTICS = True