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final one
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janosh committed Jan 6, 2023
1 parent bab9d9b commit f1f1562
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion pymatgen/io/lammps/tests/test_inputs.py
Original file line number Diff line number Diff line change
Expand Up @@ -24,7 +24,7 @@ class LammpsRunTest(unittest.TestCase):
def test_md(self):
s = Structure.from_spacegroup(225, Lattice.cubic(3.62126), ["Cu"], [[0, 0, 0]])
ld = LammpsData.from_structure(s, atom_style="atomic")
ff = "\n".join("pair_style eam", "pair_coeff * * Cu_u3.eam")
ff = "pair_style eam\npair_coeff * * Cu_u3.eam"
md = LammpsRun.md(data=ld, force_field=ff, temperature=1600.0, nsteps=10000)
md.write_inputs(output_dir="md")
with open(os.path.join("md", "in.md")) as f:
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