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set molecule ids for testing interlayer potentials

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Axel Kohlmeyer
2020-08-07 18:34:25 -04:00
parent 17b7476217
commit 7aae5ba5d1
1 changed files with 3 additions and 0 deletions
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3
unittest/force-styles/test_pair_style.cpp
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@ -1163,11 +1163,14 @@ TEST(PairStyle, single)
}
// create (only) two atoms
command("mass * 1.0");
command("create_atoms 1 single 0.0 -0.75 0.4 units box");
command("create_atoms 2 single 1.5 0.25 -0.1 units box");
command("set atom 1 charge -0.5");
command("set atom 2 charge 0.5");
command("set atom 1 mol 1");
command("set atom 2 mol 2");
command("special_bonds lj/coul 1.0 1.0 1.0");
if (molecular) {