support QUIP wrapper API version query, relax hybrid restriction to allow... (52a1c54d) · Commits · 郑智淋 / lammps

doc/src/pair_quip.txt

+12 −4

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		@@ -83,10 +83,18 @@ therefore should be used with LAMMPS metal "units"_units.html.
		QUIP potentials are generally not designed to work with the scaling
		factors set by the "special_bonds"_special_bonds.html command. The
		recommended setting in molecular systems is to include all
		interactions, i.e. to use {special_bonds lj 1.0 1.0 1.0}. The only
		exception to this rule is if you know that your QUIP potential needs
		to exclude bonded, 1-3, or 1-4 interactions and does not already do
		this exclusion within QUIP.
		interactions, i.e. to use {special_bonds lj/coul 1.0 1.0 1.0}. Scaling
		factors > 0.0 will be ignored and treated as 1.0. The only exception
		to this rule is if you know that your QUIP potential needs to exclude
		bonded, 1-3, or 1-4 interactions and does not already do this exclusion
		within QUIP. Then a factor 0.0 needs to be used which will remove such
		pairs from the neighbor list. This needs to be very carefully tested,
		because it may remove pairs from the neighbor list that are still
		required.

		Pair style {quip} cannot be used with pair style {hybrid}, only
		with {hybrid/overlay} and only the {quip} substyle is applied to
		all atom types.

		[Related commands:]

+8 −2

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		@@ -214,8 +214,14 @@ void PairQUIP::compute(int eflag, int vflag)
		void PairQUIP::settings(int narg, char **arg)
		{
		if (narg != 0) error->all(FLERR,"Illegal pair_style command");
		if (strncmp(force->pair_style,"hybrid",6) == 0)
		error->all(FLERR,"Pair style quip is not compatible with hybrid styles");
		if (strcmp(force->pair_style,"hybrid") == 0)
		error->all(FLERR,"Pair style quip is only compatible with hybrid/overlay");

		// check if linked to the correct QUIP library API version
		// as of 2017-07-19 this is API_VERSION 1
		if (quip_lammps_api_version() != 1)
		error->all(FLERR,"QUIP LAMMPS wrapper API version is not compatible "
		"with this version of LAMMPS");
		}

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

+3 −2

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		@@ -24,6 +24,7 @@ PairStyle(quip,PairQUIP)

		extern "C"
		{
		int quip_lammps_api_version();
		void quip_lammps_wrapper(int, int, int, int,
		int, int, int*,
		int, int, double*,