@@ -626,7 +626,9 @@ def setup(self) -> None: # pylint: disable=inconsistent-return-statements
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"""Initialize context variables."""
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self .ctx .current_structure = self .inputs .structure
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-
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+
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+ if "bands_kpoints" in self .inputs :
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+ self .ctx .bands_kpoints = self .inputs .bands_kpoints
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# Converged mesh from YamboConvergence
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self .ctx .kpoints_gw_conv = None
@@ -674,11 +676,6 @@ def setup(self) -> None: # pylint: disable=inconsistent-return-statements
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def should_run_seekpath (self ):
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"""Run seekpath if the `inputs.bands_kpoints` is not provided."""
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- if "bands_kpoints" in self .inputs :
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- if "kpoint_path" in self .inputs :
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- self .ctx .current_kpoint_path = get_path_from_kpoints (
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- self .inputs .bands_kpoints
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- )
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return "bands_kpoints" not in self .inputs
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def run_seekpath (self ):
@@ -1054,7 +1051,7 @@ def should_run_wannier90_pp(self) -> bool:
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def prepare_wannier90_pp_inputs (self ) -> AttributeDict :
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"""Prepare inputs for wannier90_pp, only for generating nnkp file."""
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inputs = AttributeDict (
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- self .exposed_inputs (Wannier90BaseWorkChain , namespace = "wannier90_pp " )
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+ self .exposed_inputs (Wannier90OptimizeWorkChain , namespace = "wannier90 " )
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)["wannier90" ]
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inputs .wannier90 .structure = self .ctx .current_structure
@@ -1175,7 +1172,7 @@ def prepare_wannier90_inputs(self) -> AttributeDict:
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)
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inputs .structure = self .ctx .current_structure
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- inputs .kpoint_path = self .ctx .current_kpoint_path
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+ inputs .bands_kpoints = self .ctx .current_bands_kpoints
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# Use commensurate kmesh
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if self .ctx .kpoints_w90_input != self .ctx .kpoints_w90 :
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