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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Nov 8, 2024
1 parent e623b91 commit 50c138e
Showing 1 changed file with 6 additions and 2 deletions.
8 changes: 6 additions & 2 deletions dpdata/abacus/scf.py
Original file line number Diff line number Diff line change
Expand Up @@ -760,9 +760,13 @@ def process_file_input(file_input, atom_names, input_name):
# ATOMIC_SPECIES block
out = "ATOMIC_SPECIES\n"
if pp_file is not None:
ppfiles = process_file_input(ndarray2list(pp_file), data["atom_names"], "pp_file")
ppfiles = process_file_input(
ndarray2list(pp_file), data["atom_names"], "pp_file"
)
else:
warnings.warn("pp_file is not provided, will use empty string for pseudo potential file.")
warnings.warn(
"pp_file is not provided, will use empty string for pseudo potential file."
)
ppfiles = [""] * len(data["atom_names"])

for iele in range(len(data["atom_names"])):
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