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Commit 37598ca

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author
Miki Bonacci
committed
Restoring the logic in the old flow
1 parent b82aa83 commit 37598ca

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-8
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aiida_yambo_wannier90/workflows/__init__.py

Lines changed: 5 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -626,7 +626,9 @@ def setup(self) -> None: # pylint: disable=inconsistent-return-statements
626626
"""Initialize context variables."""
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628628
self.ctx.current_structure = self.inputs.structure
629-
629+
630+
if "bands_kpoints" in self.inputs:
631+
self.ctx.bands_kpoints = self.inputs.bands_kpoints
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631633
# Converged mesh from YamboConvergence
632634
self.ctx.kpoints_gw_conv = None
@@ -674,11 +676,6 @@ def setup(self) -> None: # pylint: disable=inconsistent-return-statements
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675677
def should_run_seekpath(self):
676678
"""Run seekpath if the `inputs.bands_kpoints` is not provided."""
677-
if "bands_kpoints" in self.inputs:
678-
if "kpoint_path" in self.inputs:
679-
self.ctx.current_kpoint_path = get_path_from_kpoints(
680-
self.inputs.bands_kpoints
681-
)
682679
return "bands_kpoints" not in self.inputs
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684681
def run_seekpath(self):
@@ -1054,7 +1051,7 @@ def should_run_wannier90_pp(self) -> bool:
10541051
def prepare_wannier90_pp_inputs(self) -> AttributeDict:
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"""Prepare inputs for wannier90_pp, only for generating nnkp file."""
10561053
inputs = AttributeDict(
1057-
self.exposed_inputs(Wannier90BaseWorkChain, namespace="wannier90_pp")
1054+
self.exposed_inputs(Wannier90OptimizeWorkChain, namespace="wannier90")
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)["wannier90"]
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10601057
inputs.wannier90.structure = self.ctx.current_structure
@@ -1175,7 +1172,7 @@ def prepare_wannier90_inputs(self) -> AttributeDict:
11751172
)
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11771174
inputs.structure = self.ctx.current_structure
1178-
inputs.kpoint_path = self.ctx.current_kpoint_path
1175+
inputs.bands_kpoints = self.ctx.current_bands_kpoints
11791176

11801177
# Use commensurate kmesh
11811178
if self.ctx.kpoints_w90_input != self.ctx.kpoints_w90:

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