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On branch modify_write_cif #11

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Merged
TrinitroCat merged 1 commit into from
Apr 18, 2026
Merged

On branch modify_write_cif #11

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7 changes: 5 additions & 2 deletions BUCToolkit/Preprocessing/write_files.py
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Original file line number Diff line number Diff line change
Expand Up @@ -413,7 +413,8 @@ def write_cif(
file_name_list: str | Sequence[str] = 'POSCAR',
system_list: str | Sequence[str] = 'untitled',
coord_type: List[Literal['C', 'D']] | Literal['C', 'D'] = 'C',
n_core: int = -1
n_core: int = -1,
append_suffix: bool = False
) -> None:
"""
Convert coordinates matrices to POSCAR format, and write files to the "output_path".
Expand Down Expand Up @@ -497,11 +498,13 @@ def _write_single(
# loading data
n_batch = len(cells)
if file_name_list is None:
filename_list = [f'{_}.cif' for _ in range(n_batch)]
file_name_list = [f'{_}.cif' for _ in range(n_batch)]
elif not isinstance(file_name_list, (List, Tuple)):
raise TypeError(f'Invalid type of `filename_list`: {type(file_name_list)}')
elif len(file_name_list) != n_batch:
raise ValueError(f'Number of file names ({len(file_name_list)}) and structures ({n_batch}) does not match')
if append_suffix:
file_name_list = [f'{_}.cif' for _ in file_name_list]
# check n_core
if n_core == -1:
n_core = jb.cpu_count(True)
Expand Down
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