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Update following phonopy's refactoring #158

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Merged
atztogo merged 1 commit into from
Mar 18, 2026
Merged

Update following phonopy's refactoring #158

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11 changes: 7 additions & 4 deletions src/phelel/cui/create_supercells.py
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Original file line number Diff line number Diff line change
Expand Up @@ -52,10 +52,13 @@ def get_cell_info(
phonopy_yaml_cls=PhelelYaml,
)

cell_info_dict = dataclasses.asdict(cell_info)
cell_info_dict["phelel_yaml"] = cell_info_dict.pop("phonopy_yaml")
cell_info = PhelelCellInfoResult(
**cell_info_dict,
unitcell=cell_info.unitcell,
optional_structure_info=cell_info.optional_structure_info,
supercell_matrix=cell_info.supercell_matrix,
primitive_matrix=cell_info.primitive_matrix,
interface_mode=cell_info.interface_mode,
phelel_yaml=cell_info.phonopy_yaml,
phonon_supercell_matrix=settings.phonon_supercell_matrix,
)

Expand All @@ -80,7 +83,7 @@ def create_phelel_supercells(

"""
optional_structure_info = cell_info.optional_structure_info
unitcell_filename = optional_structure_info[0]
unitcell_filename = optional_structure_info.unitcell_filename
phe_yml = cell_info.phelel_yaml

phelel = Phelel(
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2 changes: 1 addition & 1 deletion src/phelel/cui/phelel_script.py
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Original file line number Diff line number Diff line change
Expand Up @@ -142,7 +142,7 @@ def main(**argparse_control):
unitcell = cell_info.unitcell
supercell_matrix = cell_info.supercell_matrix
primitive_matrix = cell_info.primitive_matrix
unitcell_filename = cell_info.optional_structure_info[0]
unitcell_filename = cell_info.optional_structure_info.unitcell_filename
cell_info.phonon_supercell_matrix = settings.phonon_supercell_matrix
phe_yml = cell_info.phelel_yaml
if cell_info.phonon_supercell_matrix is None and phe_yml:
Expand Down
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