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test: use lammps hybrid potential to test NULL type
Signed-off-by: link89 <xuweihong.cn@gmail.com>
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Lines changed: 5 additions & 2 deletions

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source/lmp/tests/test_lammps_dpa_pt.py

Lines changed: 5 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -496,8 +496,11 @@ def test_pair_deepmd_type_map(lammps_type_map) -> None:
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def test_pair_deepmd_type_map_with_null(lammps_type_map) -> None:
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lammps_type_map.pair_style(f"deepmd {pb_file.resolve()}")
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lammps_type_map.pair_coeff("* * H O NULL")
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lammps_type_map.pair_style(
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f"hybrid/scaled 0.5 deepmd {pb_file.resolve()} 0.5 deepmd {pb_file.resolve()}"
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)
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lammps_type_map.pair_coeff("* * deepmd 1 H NULL")
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lammps_type_map.pair_coeff("* * deepmd 2 NULL O")
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lammps_type_map.run(0)
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