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Set KIM pointer appropriately for Energy #1727

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merged 1 commit into from Oct 16, 2019
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Set KIM pointer appropriately for Energy #1727

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29 changes: 22 additions & 7 deletions src/KIM/pair_kim.cpp
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Expand Up @@ -740,19 +740,14 @@ void PairKIM::kim_init()
kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs,
KIM_COMPUTE_ARGUMENT_NAME_numberOfParticles,
&lmps_local_tot_num_atoms);
if (KIM_SupportStatus_NotEqual(kim_model_support_for_energy,
KIM_SUPPORT_STATUS_notSupported))
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(pargs,
KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,
&(eng_vdwl));
if (kimerror) error->all(FLERR,"Unable to set KIM argument pointer");

kimerror = KIM_ComputeArguments_SetCallbackPointer(pargs,
KIM_COMPUTE_CALLBACK_NAME_GetNeighborList,
KIM_LANGUAGE_NAME_cpp,
reinterpret_cast<KIM_Function *>(get_neigh),
reinterpret_cast<void *>(this));

if (kimerror) error->all(FLERR,"Unable to register KIM pointers");
if (kimerror) error->all(FLERR,"Unable to set KIM call back pointer");
}

/* ---------------------------------------------------------------------- */
Expand All @@ -763,6 +758,26 @@ void PairKIM::set_argument_pointers()
kimerror = KIM_ComputeArguments_SetArgumentPointerDouble(
pargs, KIM_COMPUTE_ARGUMENT_NAME_coordinates, &(atom->x[0][0]));

// Set KIM pointer appropriately for Energy
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@yafshar I think you need to handle the case where the KIM Model has the partialEnergy argument as required (i.e., a non-null pointer must be set). Currently, it seems to assume the model has partialEnergy as optional.

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@ellio167 Fixed it.

if (KIM_SupportStatus_NotEqual(kim_model_support_for_energy,
KIM_SUPPORT_STATUS_notSupported))
{
if (KIM_SupportStatus_Equal(kim_model_support_for_energy,
KIM_SUPPORT_STATUS_required)
|| (eflag_global == 1))
{
kimerror = kimerror ||
KIM_ComputeArguments_SetArgumentPointerDouble(
pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,&(eng_vdwl));
}
else
{
kimerror = kimerror ||
KIM_ComputeArguments_SetArgumentPointerDouble(
pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,
reinterpret_cast<double * const>(NULL));
}
}
// Set KIM pointer appropriately for particalEnergy
if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
KIM_SUPPORT_STATUS_required)
Expand Down