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Miki Bonacci
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Updating examples to work with new version of aiida-wannier90.
ToDo: update also the structure loading and codes.
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16 files changed

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-95
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16 files changed

+727
-95
lines changed

‎aiida_yambo_wannier90/workflows/__init__.py

Lines changed: 3 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -800,8 +800,9 @@ def setup_kmesh(self) -> None:
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def should_run_yambo_commensurate(self) -> bool:
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"""Whether to run again yambo on the commensurate kmesh."""
802802

803-
if "GW_mesh" in self.inputs and not 'parent_folder' in self.inputs["yambo_qp"]:
804-
return True
803+
if "yambo_qp" in self.inputs.keys():
804+
if "GW_mesh" in self.inputs and not 'parent_folder' in self.inputs["yambo_qp"]:
805+
return True
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806807
if not self.should_run_yambo_convergence():
807808
return False

‎examples/README.tct

Lines changed: 0 additions & 1 deletion
This file was deleted.

‎examples/example_01.py

Lines changed: 4 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -10,16 +10,11 @@
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from aiida import cmdline, orm
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from aiida_wannier90_workflows.cli.params import RUN
13-
from aiida_wannier90_workflows.common.types import WannierProjectionType
13+
from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder
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from aiida_wannier90_workflows.utils.kpoints import get_explicit_kpoints_from_mesh
15-
from aiida_wannier90_workflows.utils.structure import read_structure
16-
from aiida_wannier90_workflows.utils.workflows.builder import (
17-
print_builder,
18-
set_kpoints,
19-
set_num_bands,
20-
set_parallelization,
21-
submit_and_add_group,
22-
)
15+
from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_num_bands
16+
from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group
17+
from aiida_wannier90_workflows.common.types import WannierProjectionType
2318
from aiida_wannier90_workflows.workflows import Wannier90BandsWorkChain
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INPUT_DIR = pathlib.Path(__file__).absolute().parent / "input_files" / "example_01"

‎examples/example_02.py

Lines changed: 4 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -10,14 +10,10 @@
1010
from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain
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from aiida_wannier90_workflows.cli.params import RUN, FilteredWorkflowParamType
13-
from aiida_wannier90_workflows.utils.workflows.builder import (
14-
print_builder,
15-
set_parallelization,
16-
submit_and_add_group,
17-
)
18-
from aiida_wannier90_workflows.utils.workflows.builder.generator import (
19-
get_pwbands_builder,
20-
)
13+
from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder
14+
from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_num_bands
15+
from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group
16+
from aiida_wannier90_workflows.utils.workflows.builder.generator import get_pwbands_builder
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from aiida_wannier90_workflows.workflows import Wannier90BandsWorkChain
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‎examples/example_03.py

Lines changed: 3 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -11,12 +11,9 @@
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from aiida_wannier90_workflows.cli.params import RUN
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from aiida_wannier90_workflows.utils.kpoints import create_kpoints_from_mesh
14-
from aiida_wannier90_workflows.utils.workflows.builder import (
15-
print_builder,
16-
set_kpoints,
17-
set_parallelization,
18-
submit_and_add_group,
19-
)
14+
from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder
15+
from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_kpoints, set_num_bands
16+
from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group
2017

2118

2219
def submit(group: orm.Group = None, run: bool = False):

‎examples/example_04.py

Lines changed: 3 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -8,10 +8,9 @@
88
from aiida import cmdline, orm
99

1010
from aiida_wannier90_workflows.cli.params import RUN
11-
from aiida_wannier90_workflows.utils.workflows.builder import (
12-
print_builder,
13-
submit_and_add_group,
14-
)
11+
from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder
12+
from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_num_bands
13+
from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group
1514

1615

1716
def submit(group: orm.Group = None, run: bool = False):

‎examples/example_05.py

Lines changed: 3 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -10,10 +10,9 @@
1010
from aiida import cmdline, orm
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1212
from aiida_wannier90_workflows.cli.params import RUN
13-
from aiida_wannier90_workflows.utils.workflows.builder import (
14-
print_builder,
15-
submit_and_add_group,
16-
)
13+
from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder
14+
from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_num_bands
15+
from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group
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1817
from aiida_yambo_wannier90.calculations.gw2wannier90 import Gw2wannier90Calculation
1918

‎examples/example_06.py

Lines changed: 6 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -12,14 +12,12 @@
1212
get_explicit_kpoints_from_mesh,
1313
get_kpoints_from_bands,
1414
)
15-
from aiida_wannier90_workflows.utils.workflows.builder import (
16-
get_metadata,
17-
print_builder,
18-
set_kpoints,
19-
set_num_bands,
20-
set_parallelization,
21-
submit_and_add_group,
22-
)
15+
from aiida_wannier90_workflows.utils.pseudo.data import get_metadata
16+
from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder
17+
from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_kpoints, set_num_bands
18+
from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group
19+
from aiida_wannier90_workflows.common.types import WannierProjectionType
20+
2321
from aiida_wannier90_workflows.workflows.bands import Wannier90BandsWorkChain
2422
from aiida_wannier90_workflows.workflows.base.wannier90 import Wannier90BaseWorkChain
2523

‎examples/example_07.py

Lines changed: 3 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -8,11 +8,9 @@
88
from aiida import cmdline, orm
99

1010
from aiida_wannier90_workflows.cli.params import RUN
11-
from aiida_wannier90_workflows.utils.workflows.builder import (
12-
print_builder,
13-
submit_and_add_group,
14-
)
15-
11+
from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder
12+
from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_num_bands
13+
from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group
1614

1715
def submit(group: orm.Group = None, run: bool = False):
1816
"""Submit a ``YamboConvergence``."""

‎examples/example_08.py

Lines changed: 3 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -16,11 +16,9 @@
1616

1717
from aiida_wannier90_workflows.cli.params import RUN
1818
from aiida_wannier90_workflows.utils.kpoints import get_kpoints_from_bands
19-
from aiida_wannier90_workflows.utils.workflows.builder import (
20-
print_builder,
21-
set_parallelization,
22-
submit_and_add_group,
23-
)
19+
from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder
20+
from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_num_bands
21+
from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group
2422
from aiida_wannier90_workflows.workflows.bands import Wannier90BandsWorkChain
2523

2624

‎examples/example_09_Cu.py

Lines changed: 3 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -15,11 +15,9 @@
1515
from aiida import cmdline, orm
1616

1717
from aiida_wannier90_workflows.cli.params import RUN
18-
from aiida_wannier90_workflows.utils.workflows.builder import (
19-
print_builder,
20-
set_parallelization,
21-
submit_and_add_group,
22-
)
18+
from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder
19+
from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_num_bands
20+
from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group
2321

2422

2523
def submit(group: orm.Group = None, run: bool = False):

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