reverting commits

aiida_yambo_wannier90/workflows/__init__.py

@@ -157,7 +157,7 @@ def define(cls, spec):
             valid_type=orm.KpointsData,
             required=False,
             help=(
-                "Explicit kpoints to use for the band structure. "
+                "Explicit kpoints to use for the band structure. (specify also the labels) "
                 "If not specified, the workchain will run seekpath to generate "
                 "a primitive cell and a bands_kpoints. Specify either this or `bands_kpoints_distance`."
             ),
@@ -626,9 +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.current_bands_kpoints = self.inputs.bands_kpoints
+            self.ctx.bands_kpoints = self.inputs.bands_kpoints     
 
         # Converged mesh from YamboConvergence
         self.ctx.kpoints_gw_conv = None
@@ -691,8 +691,9 @@ def run_seekpath(self):
         result = seekpath_structure_analysis(**args)
 
         self.ctx.current_structure = result["primitive_structure"]
+
         self.ctx.current_bands_kpoints = result["explicit_kpoints"]
-
+        
         structure_formula = self.inputs.structure.get_formula()
         primitive_structure_formula = result["primitive_structure"].get_formula()
         self.report(
@@ -1054,6 +1055,11 @@ def prepare_wannier90_pp_inputs(self) -> AttributeDict:
         )["wannier90"]
 
         inputs.wannier90.structure = self.ctx.current_structure
+
+        #params = inputs.wannier90.parameters.get_dict()
+        #params["bands_plot"] = False
+        #inputs.wannier90.parameters = orm.Dict(params)
+
         inputs.wannier90.bands_kpoints = self.ctx.current_bands_kpoints
 
         # Use commensurate kmesh

examples/example_01.py

@@ -12,7 +12,7 @@
 from aiida_wannier90_workflows.cli.params import RUN
 from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder 
 from aiida_wannier90_workflows.utils.kpoints import get_explicit_kpoints_from_mesh
-from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_num_bands, set_kpoints
+from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_num_bands
 from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group 
 from aiida_wannier90_workflows.common.types import WannierProjectionType
 from aiida_wannier90_workflows.workflows import Wannier90BandsWorkChain