set molecule ids for testing interlayer potentials (7aae5ba5) · Commits · 郑智淋 / lammps

unittest/force-styles/test_pair_style.cpp

+3 −0

Original line number	Diff line number	Diff line
		@@ -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) {