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lines changed Original file line number Diff line number Diff line change 6
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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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