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upgrade qe-plugin , include nbands_factor to PdosWorkChain #965

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merged 3 commits into from
Dec 3, 2024
Merged

upgrade qe-plugin , include nbands_factor to PdosWorkChain #965

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bb9ede4
upgrade qe-plugin , include nbands_factor to PdosWorkChain
AndresOrtegaGuerrero Dec 2, 2024
1e06782
using input parameters from PwBandsWorkChain nbands_factor
AndresOrtegaGuerrero Dec 3, 2024
c769596
Merge branch 'main' into adding_nbands_factor_PdosWorkChain
AndresOrtegaGuerrero Dec 3, 2024
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2 changes: 1 addition & 1 deletion setup.cfg
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Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,7 @@ packages = find:
install_requires =
aiida-core~=2.2,<3
Jinja2~=3.0
aiida-quantumespresso~=4.6
aiida-quantumespresso~=4.7
aiidalab-widgets-base[optimade]==2.3.0a2
aiida-pseudo~=1.4
filelock~=3.8
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6 changes: 6 additions & 0 deletions src/aiidalab_qe/plugins/pdos/workchain.py
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@@ -1,8 +1,10 @@
from aiida import orm
from aiida.plugins import WorkflowFactory
from aiida_quantumespresso.common.types import ElectronicType, SpinType
from aiidalab_qe.plugins.utils import set_component_resources

PdosWorkChain = WorkflowFactory("quantumespresso.pdos")
PwBandsWorkChain = WorkflowFactory("quantumespresso.pw.bands")


def check_codes(pw_code, dos_code, projwfc_code):
Expand Down Expand Up @@ -98,6 +100,10 @@ def get_builder(codes, structure, parameters, **kwargs):
overrides=overrides,
**kwargs,
)
# include nbands_factor (Same as in BandsWorkChain)
pdos["nbands_factor"] = orm.Float(
PwBandsWorkChain.get_protocol_inputs()["nbands_factor"]
)
# pop the inputs that are exclueded from the expose_inputs
pdos.pop("structure", None)
pdos.pop("clean_workdir", None)
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