From 7cd948970271404d69d22242a9942ac883073c2a Mon Sep 17 00:00:00 2001 From: Miki Bonacci Date: Mon, 19 Feb 2024 10:48:03 +0100 Subject: [PATCH] fixing seekpath trigger --- aiida_yambo_wannier90/workflows/__init__.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/aiida_yambo_wannier90/workflows/__init__.py b/aiida_yambo_wannier90/workflows/__init__.py index 4d3990b..8b89f5a 100644 --- a/aiida_yambo_wannier90/workflows/__init__.py +++ b/aiida_yambo_wannier90/workflows/__init__.py @@ -697,6 +697,8 @@ def run_seekpath(self): self.ctx.current_structure = result["primitive_structure"] + self.current_explicit_kpoints = result["explicit_kpoints"] + # Add `kpoint_path` for Wannier bands self.ctx.current_kpoint_path = get_path_from_kpoints( result["explicit_kpoints"] @@ -1182,8 +1184,10 @@ def prepare_wannier90_inputs(self) -> AttributeDict: ) inputs.structure = self.ctx.current_structure - if self.ctx.current_kpoint_path: - inputs.wannier90.wannier90.kpoint_path = self.ctx.current_kpoint_path + if "bands_kpoints" in self.inputs: + inputs.wannier90.kpoint_path = self.inputs["bands_kpoints"] + elif self.ctx.current_kpoint_path: + inputs.wannier90.kpoint_path = self.ctx.current_explicit_kpoints # Use commensurate kmesh if self.ctx.kpoints_w90_input != self.ctx.kpoints_w90: