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Breaking: default Atomate2Settings.VASP_INHERIT_INCAR to False #594

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merged 3 commits into from
Oct 28, 2023
Merged

Breaking: default Atomate2Settings.VASP_INHERIT_INCAR to False #594

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c2b5316
default Atomate2Settings.VASP_INHERIT_INCAR to False
janosh Oct 27, 2023
43e95ac
drop now unnecessary inherit_incar = False overrides in MP + MatPES wfs
janosh Oct 27, 2023
6b9780a
Si_hse_optics/hse_optics/inputs/INCAR change LELF to False
janosh Oct 27, 2023
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2 changes: 1 addition & 1 deletion src/atomate2/settings.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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."
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2 changes: 0 additions & 2 deletions src/atomate2/vasp/jobs/matpes.py
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Expand Up @@ -52,7 +52,6 @@ class MatPesGGAStaticMaker(BaseVaspMaker):
input_set_generator: VaspInputGenerator = field(
default_factory=MatPesGGAStaticSetGenerator
)
inherit_incar: bool = False


@dataclass
Expand Down Expand Up @@ -88,4 +87,3 @@ class MatPesMetaGGAStaticMaker(BaseVaspMaker):
input_set_generator: VaspInputGenerator = field(
default_factory=MatPesMetaGGAStaticSetGenerator
)
inherit_incar: bool = False
4 changes: 0 additions & 4 deletions src/atomate2/vasp/sets/mp.py
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Expand Up @@ -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
Expand All @@ -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,
Expand Down Expand Up @@ -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,
Expand Down Expand Up @@ -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,
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2 changes: 1 addition & 1 deletion tests/test_data/vasp/Si_hse_optics/hse_optics/inputs/INCAR
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Expand Up @@ -10,7 +10,7 @@ KSPACING = 0.5
LAECHG = True
LASPH = True
LCHARG = False
LELF = True
LELF = False
LHFCALC = True
LMIXTAU = True
LOPTICS = True
Expand Down
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