fixing seekpath trigger

aiidaplugins · Feb 19, 2024 · 7cd9489 · 7cd9489
1 parent e9b27b6
commit 7cd9489
Showing 1 changed file with 6 additions and 2 deletions.
diff --git 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: