Update pair_kim to check for ModelRoutine requirements (03b1129a) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -609,7 +609,7 @@ if(PKG_KIM)
		message(FATAL_ERROR "KIM not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it")
		endif()
		endif()
		list(APPEND LAMMPS_LINK_LIBS ${KIM-API-V2_LIBRARIES})
		list(APPEND LAMMPS_LINK_LIBS "${KIM-API-V2_LDFLAGS}")
		include_directories(${KIM-API-V2_INCLUDE_DIRS})
		endif()

src/KIM/pair_kim.cpp

+51 −0

Original line number	Diff line number	Diff line
		@@ -789,6 +789,14 @@ void PairKIM::kim_init()
		error->all(FLERR,"KIM Model did not accept the requested unit system");
		}

		// check that the model does not require unknown capabilities
		kimerror = check_for_routine_compatibility();
		if (kimerror)
		{
		error->all(FLERR,
		"KIM Model requires unknown Routines. Unable to proceed.");
		}

		kimerror = KIM_Model_ComputeArgumentsCreate(pkim, &pargs);
		if (kimerror)
		{
		@@ -987,6 +995,49 @@ void PairKIM::set_lmps_flags()

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

		int PairKIM::check_for_routine_compatibility()
		{
		/* Check that we know about all required routines */
		int numberOfModelRoutineNames;
		KIM_MODEL_ROUTINE_NAME_GetNumberOfModelRoutineNames(
		&numberOfModelRoutineNames);
		for (int i = 0; i < numberOfModelRoutineNames; ++i)
		{
		KIM_ModelRoutineName modelRoutineName;
		KIM_MODEL_ROUTINE_NAME_GetModelRoutineName(i, &modelRoutineName);

		int present;
		int required;
		int error = KIM_Model_IsRoutinePresent(
		pkim, modelRoutineName, &present, &required);
		if (error) { return true; }

		if ((present == true) && (required == true))
		{
		if (!(KIM_ModelRoutineName_Equal(modelRoutineName,
		KIM_MODEL_ROUTINE_NAME_Create)
		\|\| KIM_ModelRoutineName_Equal(
		modelRoutineName,
		KIM_MODEL_ROUTINE_NAME_ComputeArgumentsCreate)
		\|\| KIM_ModelRoutineName_Equal(modelRoutineName,
		KIM_MODEL_ROUTINE_NAME_Compute)
		\|\| KIM_ModelRoutineName_Equal(modelRoutineName,
		KIM_MODEL_ROUTINE_NAME_Refresh)
		\|\| KIM_ModelRoutineName_Equal(
		modelRoutineName,
		KIM_MODEL_ROUTINE_NAME_ComputeArgumentsDestroy)
		\|\| KIM_ModelRoutineName_Equal(modelRoutineName,
		KIM_MODEL_ROUTINE_NAME_Destroy)))
		{ return true; }
		}
		}

		/* everything is good */
		return false;
		}

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

		void PairKIM::set_kim_model_has_flags()
		{
		int numberOfComputeArgumentNames;

src/KIM/pair_kim.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -158,6 +158,7 @@ namespace LAMMPS_NS {
		virtual void set_argument_pointers();
		virtual void set_lmps_flags();
		virtual void set_kim_model_has_flags();
		virtual int check_for_routine_compatibility();
		// static methods used as callbacks from KIM
		static int get_neigh(
		void const * const dataObject,

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