bugfix forse...

aiidaplugins · Feb 13, 2024 · 15299e0 · 15299e0
1 parent bc902f4
commit 15299e0
Showing 1 changed file with 11 additions and 36 deletions.
diff --git a/aiida_yambo_wannier90/workflows/__init__.py b/aiida_yambo_wannier90/workflows/__init__.py
@@ -626,17 +626,6 @@ def setup(self) -> None:  # pylint: disable=inconsistent-return-statements
         """Initialize context variables."""
 
         self.ctx.current_structure = self.inputs.structure
-
-        self.ctx.current_kpoint_path = None
-        self.ctx.current_bands_kpoints = None
-
-        if "kpoint_path" in self.inputs:
-                self.ctx.current_kpoint_path = get_path_from_kpoints(
-                    self.inputs.kpoint_path
-                )
-
-        if "bands_kpoints" in self.inputs:
-                self.ctx.current_bands_kpoints = self.inputs.bands_kpoints
 
 
         # Converged mesh from YamboConvergence
@@ -685,6 +674,11 @@ 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):
@@ -702,14 +696,6 @@ def run_seekpath(self):
         self.ctx.current_structure = result["primitive_structure"]
 
         self.ctx.current_bands_kpoints = result["explicit_kpoints"]
-
-        # Add `kpoint_path` for Wannier bands
-        #self.ctx.current_kpoint_path = orm.Dict(
-        #    dict={
-         #       "path": result["parameters"]["path"],
-          #      "point_coords": result["parameters"]["point_coords"],
-           # }
-        #)
 
         structure_formula = self.inputs.structure.get_formula()
         primitive_structure_formula = result["primitive_structure"].get_formula()
@@ -1073,16 +1059,11 @@ def prepare_wannier90_pp_inputs(self) -> AttributeDict:
 
         inputs.wannier90.structure = self.ctx.current_structure
 
-        params = inputs.wannier90.parameters.get_dict()
-        params["bands_plot"] = False
-
-        inputs.wannier90.parameters = orm.Dict(params)
-
+        #params = inputs.wannier90.parameters.get_dict()
+        #params["bands_plot"] = False
+        #inputs.wannier90.parameters = orm.Dict(params)
 
-        '''if self.ctx.current_kpoint_path:
-            inputs.wannier90.kpoint_path = self.ctx.current_kpoint_path
-        if self.ctx.current_bands_kpoints:
-            inputs.wannier90.bands_kpoints = self.ctx.current_bands_kpoints'''
+        inputs.bands_kpoints = self.ctx.current_bands_kpoints
 
         # Use commensurate kmesh
         if self.ctx.kpoints_w90_input != self.ctx.kpoints_w90:
@@ -1194,10 +1175,7 @@ def prepare_wannier90_inputs(self) -> AttributeDict:
         )
 
         inputs.structure = self.ctx.current_structure
-        if self.ctx.current_kpoint_path:
-            inputs.kpoint_path = self.ctx.current_kpoint_path
-        if self.ctx.current_bands_kpoints:
-            inputs.bands_kpoints = self.ctx.current_bands_kpoints
+        inputs.kpoint_path = self.ctx.current_kpoint_path
 
         # Use commensurate kmesh
         if self.ctx.kpoints_w90_input != self.ctx.kpoints_w90:
@@ -1283,10 +1261,7 @@ def prepare_wannier90_qp_inputs(self) -> AttributeDict:
         )
 
         inputs.wannier90.structure = self.ctx.current_structure
-        if self.ctx.current_kpoint_path:
-            inputs.wannier90.kpoint_path = self.ctx.current_kpoint_path
-        if self.ctx.current_bands_kpoints:
-            inputs.wannier90.bands_kpoints = self.ctx.current_bands_kpoints
+        inputs.wannier90.bands_kpoints = self.ctx.current_bands_kpoints
 
         if self.ctx.kpoints_w90_input != self.ctx.kpoints_w90:
             set_kpoints(