Updating examples to work with new version of aiida-wannier90.

ToDo: update also the structure loading and codes.

aiida_yambo_wannier90/workflows/__init__.py

@@ -800,8 +800,9 @@ def setup_kmesh(self) -> None:
     def should_run_yambo_commensurate(self) -> bool:
         """Whether to run again yambo on the commensurate kmesh."""
 
-        if "GW_mesh" in self.inputs and not 'parent_folder' in self.inputs["yambo_qp"]:
-            return True
+        if "yambo_qp" in self.inputs.keys():
+            if "GW_mesh" in self.inputs and not 'parent_folder' in self.inputs["yambo_qp"]:
+                return True
 
         if not self.should_run_yambo_convergence():
             return False

examples/example_01.py

@@ -10,16 +10,11 @@
 from aiida import cmdline, orm
 
 from aiida_wannier90_workflows.cli.params import RUN
-from aiida_wannier90_workflows.common.types import WannierProjectionType
+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.structure import read_structure
-from aiida_wannier90_workflows.utils.workflows.builder import (
-    print_builder,
-    set_kpoints,
-    set_num_bands,
-    set_parallelization,
-    submit_and_add_group,
-)
+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
 
 INPUT_DIR = pathlib.Path(__file__).absolute().parent / "input_files" / "example_01"

examples/example_02.py

@@ -10,14 +10,10 @@
 from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain
 
 from aiida_wannier90_workflows.cli.params import RUN, FilteredWorkflowParamType
-from aiida_wannier90_workflows.utils.workflows.builder import (
-    print_builder,
-    set_parallelization,
-    submit_and_add_group,
-)
-from aiida_wannier90_workflows.utils.workflows.builder.generator import (
-    get_pwbands_builder,
-)
+from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder 
+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.utils.workflows.builder.generator import get_pwbands_builder
 from aiida_wannier90_workflows.workflows import Wannier90BandsWorkChain
 
 

examples/example_03.py

@@ -11,12 +11,9 @@
 
 from aiida_wannier90_workflows.cli.params import RUN
 from aiida_wannier90_workflows.utils.kpoints import create_kpoints_from_mesh
-from aiida_wannier90_workflows.utils.workflows.builder import (
-    print_builder,
-    set_kpoints,
-    set_parallelization,
-    submit_and_add_group,
-)
+from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder 
+from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_kpoints, set_num_bands
+from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group 
 
 
 def submit(group: orm.Group = None, run: bool = False):

examples/example_04.py

@@ -8,10 +8,9 @@
 from aiida import cmdline, orm
 
 from aiida_wannier90_workflows.cli.params import RUN
-from aiida_wannier90_workflows.utils.workflows.builder import (
-    print_builder,
-    submit_and_add_group,
-)
+from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder 
+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 
 
 
 def submit(group: orm.Group = None, run: bool = False):

examples/example_05.py

@@ -10,10 +10,9 @@
 from aiida import cmdline, orm
 
 from aiida_wannier90_workflows.cli.params import RUN
-from aiida_wannier90_workflows.utils.workflows.builder import (
-    print_builder,
-    submit_and_add_group,
-)
+from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder 
+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_yambo_wannier90.calculations.gw2wannier90 import Gw2wannier90Calculation
 

examples/example_06.py

@@ -12,14 +12,12 @@
     get_explicit_kpoints_from_mesh,
     get_kpoints_from_bands,
 )
-from aiida_wannier90_workflows.utils.workflows.builder import (
-    get_metadata,
-    print_builder,
-    set_kpoints,
-    set_num_bands,
-    set_parallelization,
-    submit_and_add_group,
-)
+from aiida_wannier90_workflows.utils.pseudo.data import get_metadata
+from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder 
+from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_kpoints, 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.bands import Wannier90BandsWorkChain
 from aiida_wannier90_workflows.workflows.base.wannier90 import Wannier90BaseWorkChain
 

examples/example_07.py

@@ -8,11 +8,9 @@
 from aiida import cmdline, orm
 
 from aiida_wannier90_workflows.cli.params import RUN
-from aiida_wannier90_workflows.utils.workflows.builder import (
-    print_builder,
-    submit_and_add_group,
-)
-
+from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder 
+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 
 
 def submit(group: orm.Group = None, run: bool = False):
     """Submit a ``YamboConvergence``."""

examples/example_08.py

@@ -16,11 +16,9 @@
 
 from aiida_wannier90_workflows.cli.params import RUN
 from aiida_wannier90_workflows.utils.kpoints import get_kpoints_from_bands
-from aiida_wannier90_workflows.utils.workflows.builder import (
-    print_builder,
-    set_parallelization,
-    submit_and_add_group,
-)
+from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder 
+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.workflows.bands import Wannier90BandsWorkChain
 
 

examples/example_09_Cu.py

@@ -15,11 +15,9 @@
 from aiida import cmdline, orm
 
 from aiida_wannier90_workflows.cli.params import RUN
-from aiida_wannier90_workflows.utils.workflows.builder import (
-    print_builder,
-    set_parallelization,
-    submit_and_add_group,
-)
+from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder 
+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 
 
 
 def submit(group: orm.Group = None, run: bool = False):