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src/atomate2/vasp/flows/gruneisen.py

Lines changed: 8 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -6,9 +6,9 @@
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from typing import TYPE_CHECKING
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from atomate2.common.flows.gruneisen import BaseGruneisenMaker
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from atomate2.vasp.flows.phonons import PhononMaker
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from atomate2.vasp.jobs.core import StaticMaker, TightRelaxMaker
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from atomate2.vasp.flows.core import DoubleRelaxMaker
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from atomate2.vasp.flows.phonons import PhononMaker
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from atomate2.vasp.jobs.core import TightRelaxMaker
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from atomate2.vasp.sets.core import TightRelaxSetGenerator
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if TYPE_CHECKING:
@@ -63,15 +63,19 @@ class GruneisenMaker(BaseGruneisenMaker):
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"""
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name: str = "Gruneisen"
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bulk_relax_maker: TightRelaxMaker | None = field(default_factory=lambda: DoubleRelaxMaker.from_relax_maker(TightRelaxMaker()))
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bulk_relax_maker: TightRelaxMaker | None = field(
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default_factory=lambda: DoubleRelaxMaker.from_relax_maker(TightRelaxMaker())
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)
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code: str = "vasp"
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# TODO: double relax maker?
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const_vol_relax_maker: TightRelaxMaker | None = field(
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default_factory=lambda: TightRelaxMaker(
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input_set_generator=TightRelaxSetGenerator(
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user_incar_settings={"ISIF": 2},
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)))
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)
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)
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)
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kpath_scheme: str = "seekpath"
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phonon_maker: BasePhononMaker = field(
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default_factory=lambda: PhononMaker(bulk_relax_maker=None)

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