From 37598ca7005ec61a62e36249a43d50603252ed73 Mon Sep 17 00:00:00 2001 From: Miki Bonacci Date: Tue, 13 Feb 2024 22:09:01 +0100 Subject: [PATCH] Restoring the logic in the old flow --- aiida_yambo_wannier90/workflows/__init__.py | 13 +++++-------- 1 file changed, 5 insertions(+), 8 deletions(-) diff --git a/aiida_yambo_wannier90/workflows/__init__.py b/aiida_yambo_wannier90/workflows/__init__.py index cb3f086..48f9080 100644 --- a/aiida_yambo_wannier90/workflows/__init__.py +++ b/aiida_yambo_wannier90/workflows/__init__.py @@ -626,7 +626,9 @@ def setup(self) -> None: # pylint: disable=inconsistent-return-statements """Initialize context variables.""" self.ctx.current_structure = self.inputs.structure - + + if "bands_kpoints" in self.inputs: + self.ctx.bands_kpoints = self.inputs.bands_kpoints # Converged mesh from YamboConvergence self.ctx.kpoints_gw_conv = None @@ -674,11 +676,6 @@ def setup(self) -> None: # pylint: disable=inconsistent-return-statements def should_run_seekpath(self): """Run seekpath if the `inputs.bands_kpoints` is not provided.""" - if "bands_kpoints" in self.inputs: - if "kpoint_path" in self.inputs: - self.ctx.current_kpoint_path = get_path_from_kpoints( - self.inputs.bands_kpoints - ) return "bands_kpoints" not in self.inputs def run_seekpath(self): @@ -1054,7 +1051,7 @@ def should_run_wannier90_pp(self) -> bool: def prepare_wannier90_pp_inputs(self) -> AttributeDict: """Prepare inputs for wannier90_pp, only for generating nnkp file.""" inputs = AttributeDict( - self.exposed_inputs(Wannier90BaseWorkChain, namespace="wannier90_pp") + self.exposed_inputs(Wannier90OptimizeWorkChain, namespace="wannier90") )["wannier90"] inputs.wannier90.structure = self.ctx.current_structure @@ -1175,7 +1172,7 @@ def prepare_wannier90_inputs(self) -> AttributeDict: ) inputs.structure = self.ctx.current_structure - inputs.kpoint_path = self.ctx.current_kpoint_path + inputs.bands_kpoints = self.ctx.current_bands_kpoints # Use commensurate kmesh if self.ctx.kpoints_w90_input != self.ctx.kpoints_w90: