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[pre-commit.ci] auto fixes from pre-commit.com hooks
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dpdata/gaussian/fchk.py

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -145,7 +145,9 @@ def to_system_data(file_name: FileType, md=False, has_forces=True, has_hessian=T
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if isinstance(l, bytes):
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l = l.decode(errors="ignore")
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hessian_raw += [float(x) for x in l.split()]
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hessian_full = create_full_hessian(hessian_raw, natoms) * hessian_convert
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hessian_full = (
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create_full_hessian(hessian_raw, natoms) * hessian_convert
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)
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# store as (natoms, 3, natoms, 3) to align with registered shape
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hessian_t.append(hessian_full.reshape(natoms, 3, natoms, 3))
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# Assert key data

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