Merge branch 'fixing/compatibility' into main

aiidaplugins · Feb 19, 2024 · e9b27b6 · e9b27b6
2 parents 37598ca + 7abce1a
commit e9b27b6
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Showing 2 changed files with 24 additions and 12 deletions.
diff --git a/aiida_yambo_wannier90/workflows/__init__.py b/aiida_yambo_wannier90/workflows/__init__.py
@@ -26,6 +26,7 @@
 from aiida_wannier90_workflows.utils.kpoints import (
     get_explicit_kpoints,
     get_mesh_from_kpoints,
+    get_path_from_kpoints
 )
 from aiida_wannier90_workflows.utils.workflows.builder.setter import set_kpoints
 from aiida_wannier90_workflows.workflows import (
@@ -626,9 +627,7 @@ 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
@@ -676,7 +675,13 @@ def setup(self) -> None:  # pylint: disable=inconsistent-return-statements
 
     def should_run_seekpath(self):
         """Run seekpath if the `inputs.bands_kpoints` is not provided."""
-        return "bands_kpoints" not in self.inputs
+        if "bands_kpoints" in self.inputs:
+            self.ctx.current_kpoint_path = get_path_from_kpoints(
+                self.inputs["bands_kpoints"]
+            )
+            return False
+        else:
+            return True
 
     def run_seekpath(self):
         """Run the structure through SeeKpath to get the primitive and normalized structure."""
@@ -692,7 +697,11 @@ 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 = get_path_from_kpoints(
+                result["explicit_kpoints"]
+        )
+
 
         structure_formula = self.inputs.structure.get_formula()
         primitive_structure_formula = result["primitive_structure"].get_formula()
@@ -1056,11 +1065,12 @@ 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)
 
-        inputs.wannier90.bands_kpoints = self.ctx.current_bands_kpoints
+        if self.ctx.current_kpoint_path:
+            inputs.wannier90.kpoint_path = self.ctx.current_kpoint_path
 
         # Use commensurate kmesh
         if self.ctx.kpoints_w90_input != self.ctx.kpoints_w90:
@@ -1172,7 +1182,8 @@ def prepare_wannier90_inputs(self) -> AttributeDict:
         )
 
         inputs.structure = self.ctx.current_structure
-        inputs.bands_kpoints = self.ctx.current_bands_kpoints
+        if self.ctx.current_kpoint_path:
+            inputs.wannier90.wannier90.kpoint_path = self.ctx.current_kpoint_path
 
         # Use commensurate kmesh
         if self.ctx.kpoints_w90_input != self.ctx.kpoints_w90:
@@ -1258,7 +1269,8 @@ def prepare_wannier90_qp_inputs(self) -> AttributeDict:
         )
 
         inputs.wannier90.structure = self.ctx.current_structure
-        inputs.wannier90.bands_kpoints = self.ctx.current_bands_kpoints
+        if self.ctx.current_kpoint_path:
+            inputs.kpoint_path = self.ctx.current_kpoint_path
 
         if self.ctx.kpoints_w90_input != self.ctx.kpoints_w90:
             set_kpoints(

diff --git a/examples/example_01.py b/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