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✨ refine datatype for gap functions #68

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✨ refine datatype for gap functions #68

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60f8742
feat(parser): add typed gap datasets
ymzhang0 Aug 18, 2026
64299cf
refactor(parser): drop legacy gap-function outputs
ymzhang0 Aug 18, 2026
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3 changes: 2 additions & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -43,7 +43,8 @@ Source = "https://github.com/aiidaplugins/aiida-epw"
'epw.dos' = 'aiida_epw.data.dos:DosData'
'epw.phdos' = 'aiida_epw.data.dos:PhDosData'
'epw.pdos' = 'aiida_epw.data.dos:PDosData'
'epw.gap_function' = 'aiida_epw.data.gap_function:GapFunctionData'
'epw.iso_gap' = 'aiida_epw.data.gap_function:IsoGapData'
'epw.aniso_gap0' = 'aiida_epw.data.gap_function:AnisoGap0Data'
'epw.lambda_fs' = 'aiida_epw.data.lambda_fs:LambdaFSData'

[project.entry-points.'aiida.workflows']
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19 changes: 12 additions & 7 deletions src/aiida_epw/calculations/epw.py
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Expand Up @@ -21,11 +21,12 @@

from aiida_epw.data import (
A2fData,
AnisoGap0Data,
PA2fData,
DosData,
PDosData,
PhDosData,
GapFunctionData,
IsoGapData,
LambdaFSData,
)

Expand Down Expand Up @@ -328,16 +329,16 @@ def define(cls, spec):
help="The interpolated phonon band structure.",
)
spec.output(
"iso_gap_functions",
valid_type=GapFunctionData,
"iso_gap_data",
valid_type=IsoGapData,
required=False,
help="The interpolated isotropic gap function.",
help="Typed isotropic imaginary-axis and Pade gap data.",
)
spec.output(
"aniso_gap_functions",
valid_type=GapFunctionData,
"aniso_gap0_data",
valid_type=AnisoGap0Data,
required=False,
help="The interpolated anisotropic gap function.",
help="Typed anisotropic gap-zero imaginary-axis and Pade data.",
)
spec.output(
"aniso_gap_FS",
Expand Down Expand Up @@ -919,11 +920,15 @@ def get_additional_retrieve_list(self, parameters):
"tc_linear", False
):
retrieve_list.append("aiida.imag_iso_*")
if parameters["INPUTEPW"].get("lpade", False):
retrieve_list.append("aiida.pade_iso_*")

if parameters["INPUTEPW"].get("laniso", False):
retrieve_list.append(self._OUTPUT_LAMBDA_FS_FILE)
retrieve_list.append(self._OUTPUT_LAMBDA_K_PAIRS_FILE)
retrieve_list.append("aiida.imag_aniso_gap*")
if parameters["INPUTEPW"].get("lpade", False):
retrieve_list.append("aiida.pade_aniso_gap*")

return retrieve_list

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5 changes: 3 additions & 2 deletions src/aiida_epw/data/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

from .a2f import A2fData, PA2fData
from .dos import DosData, PDosData, PhDosData
from .gap_function import GapFunctionData
from .gap_function import AnisoGap0Data, IsoGapData
from .lambda_fs import LambdaFSData

__all__ = (
Expand All @@ -11,6 +11,7 @@
"DosData",
"PhDosData",
"PDosData",
"GapFunctionData",
"IsoGapData",
"AnisoGap0Data",
"LambdaFSData",
)
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