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fix typo
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ilia-nikiforov-umn committed Feb 3, 2025
1 parent 9783933 commit 9d25b13
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions kim_tools/aflow_util/core.py
Original file line number Diff line number Diff line change
Expand Up @@ -1321,12 +1321,12 @@ def confirm_unrotated_prototype_designation(
"""
test_atoms = self.build_atoms_from_prototype(species,prototype_label,parameter_values)

if not np.allclose(reference_atoms.cell.cellpar()(),test_atoms.cell.cellpar()(),atol=1e-4):
logger.info(f"Cell lengths and angles do not match.\nOriginal: {reference_atoms.cell.cellpar()()}\n"
f"Regenerated: {test_atoms.cell.cellpar()()}")
if not np.allclose(reference_atoms.cell.cellpar(),test_atoms.cell.cellpar(),atol=1e-4):
logger.info(f"Cell lengths and angles do not match.\nOriginal: {reference_atoms.cell.cellpar()}\n"
f"Regenerated: {test_atoms.cell.cellpar()}")
return False
else:
cell_lengths_and_angles = reference_atoms.cell.cellpar()()
cell_lengths_and_angles = reference_atoms.cell.cellpar()

reference_atoms_copy = reference_atoms.copy()

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