error out when not using metal units with QUIP (29d36ffe) · Commits · 郑智淋 / lammps

src/USER-QUIP/pair_quip.cpp

+5 −0

Original line number	Diff line number	Diff line
		@@ -227,6 +227,11 @@ void PairQUIP::settings(int narg, char ** /* arg */)
		if (quip_lammps_api_version() != 1)
		error->all(FLERR,"QUIP LAMMPS wrapper API version is not compatible "
		"with this version of LAMMPS");

		// QUIP potentials are parameterized in metal units

		if (strcmp("metal",update->unit_style) != 0)
		error->all(FLERR,"QUIP potentials require 'metal' units");
		}

		/* ----------------------------------------------------------------------