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Simplify get_builder_from_protocol in ProjwfcBandsWorkChain #56

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merged 2 commits into from
Sep 26, 2024
Merged

Simplify get_builder_from_protocol in ProjwfcBandsWorkChain #56

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0db533e
Simplify `get_builder_from_protocol` in `ProjwfcBandsWorkChain`
t-reents Jul 3, 2024
60bfe9d
Fix support for parent protocol
t-reents Sep 23, 2024
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24 changes: 5 additions & 19 deletions src/aiida_wannier90_workflows/workflows/projwfcbands.py
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Original file line number Diff line number Diff line change
Expand Up @@ -107,7 +107,6 @@ def get_builder_from_protocol( # pylint: disable=arguments-differ
"""
from aiida_wannier90_workflows.utils.workflows.builder.submit import (
recursive_merge_builder,
recursive_merge_container,
)

type_check(pw_code, (str, int, orm.Code))
Expand All @@ -123,39 +122,26 @@ def get_builder_from_protocol( # pylint: disable=arguments-differ
protocol=protocol, overrides=overrides
)

projwfc_overrides = None
if overrides:
projwfc_overrides = overrides.pop("projwfc", None)
projwfc_overrides = protocol_inputs.pop("projwfc", None)

pwbands_builder = PwBandsWorkChain.get_builder_from_protocol(
code=pw_code,
structure=structure,
protocol=protocol,
overrides=overrides,
overrides=protocol_inputs,
**kwargs,
)

# By default do not run relax
pwbands_builder.pop("relax", None)
inputs = pwbands_builder._inputs(prune=True) # pylint: disable=protected-access

projwfc_builder = ProjwfcBaseWorkChain.get_builder_from_protocol(
projwfc_code, protocol=protocol, overrides=projwfc_overrides
)
projwfc_builder.pop("clean_workdir", None)

inputs["projwfc"] = projwfc_builder._inputs( # pylint: disable=protected-access
prune=True
)
inputs["projwfc"].pop("clean_workdir", None)

# Need to convert `clean_workdir` to `orm.Bool`
if "clean_workdir" in protocol_inputs:
protocol_inputs["clean_workdir"] = orm.Bool(
protocol_inputs["clean_workdir"]
)

inputs = recursive_merge_container(inputs, protocol_inputs)
builder = recursive_merge_builder(builder, inputs)
builder.projwfc = projwfc_builder
builder = recursive_merge_builder(builder, pwbands_builder)

return builder

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