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Start devel of native support for KIM simulator models

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* CMake change to use KIM-API SimulatorModels branch
* Minimal changes to pair_kim to illustrate use of KIM API
  interface. Only c++ interface is implemented for development.
* Added example input: in.kim.simulator-model
This commit is contained in:
Ryan S. Elliott
2019-04-30 21:45:21 -05:00
parent 4f3c87f8c4
commit 99430767df
4 changed files with 67 additions and 3 deletions
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21
src/KIM/pair_kim.cpp
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@ -87,6 +87,7 @@ PairKIM::PairKIM(LAMMPS *lmp) :
chargeUnit(KIM_CHARGE_UNIT_unused),
temperatureUnit(KIM_TEMPERATURE_UNIT_unused),
timeUnit(KIM_TIME_UNIT_unused),
simulatorModel(NULL),
pkim(NULL),
pargs(NULL),
kim_model_support_for_energy(KIM_SUPPORT_STATUS_notSupported),
@ -396,8 +397,10 @@ void PairKIM::coeff(int narg, char **arg)
// Assume all species arguments are valid
// errors will be detected by below
std::string atom_type_sym_list;
lmps_num_unique_elements = 0;
for (i = 2; i < narg; i++) {
atom_type_sym_list += std::string(" ") + arg[i];
for (j = 0; j < lmps_num_unique_elements; j++)
if (strcmp(arg[i],lmps_unique_elements[j]) == 0) break;
lmps_map_species_to_unique[i-1] = j;
@ -422,6 +425,15 @@ void PairKIM::coeff(int narg, char **arg)
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
if (simulatorModel)
{
simulatorModel->AddTemplateMap("atom-type-sym-list", atom_type_sym_list);
simulatorModel->CloseTemplateMap();
error->all(FLERR,(simulatorModel->ToString()).c_str());
}
else
{
// setup mapping between LAMMPS unique elements and KIM species codes
if (kim_particle_codes_ok)
{
@ -449,6 +461,7 @@ void PairKIM::coeff(int narg, char **arg)
error->all(FLERR, msg.str().c_str());
}
}
}
return;
}
@ -770,7 +783,13 @@ void PairKIM::kim_init()
&requestedUnitsAccepted,
&pkim);
if (kimerror)
error->all(FLERR,"KIM ModelCreate failed");
{
kimerror = KIM::SimulatorModel::Create(kim_modelname,&simulatorModel);
if (kimerror)
error->all(FLERR,"KIM ModelCreate failed");
else
return;
}
else {
if (!requestedUnitsAccepted) {
error->all(FLERR,"KIM Model did not accept the requested unit system");