Merge branch 'find-kim-fix' of https://github.com/ellio167/lammps into collected-small-changes (e8289b00) · Commits · 郑智淋 / lammps

cmake/Modules/FindKIM-API.cmake

+14 −5

Original line number	Diff line number	Diff line
		@@ -36,14 +36,23 @@
		# KIM-API-CMAKE_CXX_COMPILER
		# KIM-API-CMAKE_Fortran_COMPILER
		#
		find_package(PkgConfig REQUIRED)

		if(KIM-API_FIND_QUIETLY)
		set(REQ_OR_QUI "QUIET")
		else()
		set(REQ_OR_QUI "REQUIRED")
		endif()

		find_package(PkgConfig ${REQ_OR_QUI})
		include(FindPackageHandleStandardArgs)

		pkg_check_modules(KIM-API REQUIRED libkim-api>=2.0)
		pkg_check_modules(KIM-API ${REQ_OR_QUI} libkim-api>=2.0)

		pkg_get_variable(KIM-API-V2-CMAKE_C_COMPILER libkim-api CMAKE_C_COMPILER)
		pkg_get_variable(KIM-API-V2-CMAKE_CXX_COMPILER libkim-api CMAKE_CXX_COMPILER)
		pkg_get_variable(KIM-API-V2_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER)
		if(KIM-API_FOUND)
		pkg_get_variable(KIM-API-CMAKE_C_COMPILER libkim-api CMAKE_C_COMPILER)
		pkg_get_variable(KIM-API-CMAKE_CXX_COMPILER libkim-api CMAKE_CXX_COMPILER)
		pkg_get_variable(KIM-API_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER)
		endif()

		# handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE
		# if all listed variables are TRUE

+1 −1

Original line number	Diff line number	Diff line
		@@ -52,7 +52,7 @@
		------------------------------------------------------------------------- */

		/* ----------------------------------------------------------------------
		Designed for use with the kim-api-v2-2.0.0 (and newer) package
		Designed for use with the kim-api-2.0.2 (and newer) package
		------------------------------------------------------------------------- */

		#include <mpi.h>

+1 −1

Original line number	Diff line number	Diff line
		@@ -51,7 +51,7 @@
		------------------------------------------------------------------------- */

		/* ----------------------------------------------------------------------
		Designed for use with the kim-api-v2-2.0.0 (and newer) package
		Designed for use with the kim-api-2.0.2 (and newer) package
		------------------------------------------------------------------------- */

		#ifdef COMMAND_CLASS

+2 −2

Original line number	Diff line number	Diff line
		@@ -50,7 +50,7 @@
		------------------------------------------------------------------------- */

		/* ----------------------------------------------------------------------
		Designed for use with the kim-api-v2-2.0.0 (and newer) package
		Designed for use with the kim-api-2.0.2 (and newer) package
		------------------------------------------------------------------------- */

		#include <cstring>
		@@ -313,7 +313,7 @@ void PairKIM::settings(int narg, char **arg)
		(0 == strcmp("LAMMPSvirial", arg[0]))))
		{
		error->all(FLERR,"'KIMvirial' or 'LAMMPSvirial' not supported with "
		"kim-api-v2.");
		"kim-api.");
		}
		else
		error->all(FLERR,"Illegal pair_style command");

+3 −3

Original line number	Diff line number	Diff line
		@@ -50,7 +50,7 @@
		------------------------------------------------------------------------- */

		/* ----------------------------------------------------------------------
		Designed for use with the kim-api-v2-2.0.0 (and newer) package
		Designed for use with the kim-api-2.0.2 (and newer) package
		------------------------------------------------------------------------- */

		#ifdef PAIR_CLASS
		@@ -182,9 +182,9 @@ E: KIM Compute returned error

		The KIM model was unable, for some reason, to complete the computation.

		E: 'KIMvirial' or 'LAMMPSvirial' not supported with kim-api-v2.
		E: 'KIMvirial' or 'LAMMPSvirial' not supported with kim-api.

		"KIMvirial or "LAMMPSvirial" found on the pair_style line. These keys are not supported kim-api-v2. (The virial computation is always performed by LAMMPS.) Please remove these keys, make sure the KIM model you are using supports kim-api-v2, and rerun.
		"KIMvirial or "LAMMPSvirial" found on the pair_style line. These keys are not supported kim-api. (The virial computation is always performed by LAMMPS.) Please remove these keys, make sure the KIM model you are using supports kim-api, and rerun.

		E: Illegal pair_style command