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Update _lammps.py
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Signed-off-by: Zishen Wang <[email protected]>
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zz11ss11zz authored Sep 21, 2024
1 parent 4856415 commit eb2d5b3
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions src/maml/utils/_lammps.py
Original file line number Diff line number Diff line change
Expand Up @@ -246,7 +246,7 @@ def write_data_from_structure(

ph = f"{{:.{significant_figures}f}}"

for bound, d in zip(bounds, "xyz", strict=False):
for bound, d in zip(bounds, "xyz"):
line = " ".join([ph.format(i) for i in bound] + [f"{d}{i}" for i in ["lo", "hi"]])
lines.append(line)
if tilt is not None:
Expand All @@ -259,7 +259,7 @@ def write_data_from_structure(
lines.append("\nAtoms\n")

new_coords = symmop.operate_multi(structure.cart_coords)
for i, (site, coords) in enumerate(zip(structure.sites, new_coords, strict=False)):
for i, (site, coords) in enumerate(zip(structure.sites, new_coords)):
charge = _get_charge(site.specie)
line = "{} {} " + " ".join([ph] * 4)
index = i + 1
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