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Update the 'kim param' interface

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Remove the dependency to 'kim init'. To get/set the parameter
values, pair style must be assigned. Must use 'kim interactions'
or 'pair_style kim' before 'kim param get/set'
This commit is contained in:
Yaser Afshar
2021-02-17 18:59:20 -06:00
parent 21a78d8031
commit 4af0714a8c
1 changed files with 10 additions and 56 deletions
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64
src/KIM/kim_param.cpp
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@ -150,7 +150,7 @@ void KimParam::command(int narg, char **arg)
if (narg < 4) error->all(FLERR, "Illegal 'kim param' command");
std::string kim_param_get_set = arg[0];
std::string kim_param_get_set(arg[0]);
if ((kim_param_get_set != "get") && (kim_param_get_set != "set")) {
std::string msg("Incorrect arguments in 'kim param' command.\n");
@ -158,15 +158,6 @@ void KimParam::command(int narg, char **arg)
error->all(FLERR, msg);
}
// Check if we called a kim init command
// by finding fix STORE/KIM
// retrieve model name and model units.
char *model_name;
char *model_units;
bool isPortableModel(false);
int const ifix = modify->find_fix("KIM_MODEL_STORE");
if (ifix >= 0) {
FixStoreKIM *fix_store = reinterpret_cast<FixStoreKIM *>(modify->fix[ifix]);
@ -175,15 +166,10 @@ void KimParam::command(int narg, char **arg)
reinterpret_cast<KIM_SimulatorModel *>(
fix_store->getptr("simulator_model"));
isPortableModel = simulatorModel ? false : true;
if (!isPortableModel)
if (simulatorModel)
error->all(FLERR,
"'kim param' can only be used with a KIM Portable Model");
model_name = (char *)fix_store->getptr("model_name");
model_units = (char *)fix_store->getptr("model_units");
} else
error->all(FLERR, "Must use 'kim init' before 'kim param'");
}
input->write_echo(fmt::format("#=== BEGIN kim param {} ==================="
"==================\n", kim_param_get_set));
@ -192,15 +178,13 @@ void KimParam::command(int narg, char **arg)
std::string atom_type_list;
int kim_error;
bool isPairStyleAssigned = force->pair ? true : false;
if (isPairStyleAssigned) {
Pair *pair = force->pair_match("kim", 1, 0);
if (pair) {
PairKIM *pairKIM = reinterpret_cast<PairKIM *>(pair);
pkim = pairKIM->get_KIM_Model();
pkim = pairKIM->get_kim_model();
if (!pkim)
error->all(FLERR, "Unable to get the KIM Portable Model");
@ -213,39 +197,11 @@ void KimParam::command(int narg, char **arg)
error->all(FLERR, "Pair style is defined, but there is "
"no match for kim style in lammps");
} else {
if (kim_param_get_set == "set") {
std::string msg("Wrong 'kim param set' command.\n");
msg += "To set the new parameter values, pair style must ";
msg += "be assigned.\nMust use 'kim interactions' or";
msg += "'pair_style kim' before 'kim param set'";
auto msg = fmt::format("Illegal 'kim param {0}' command.\nTo {0} the new "
"parameter values, pair style must be assigned.\n"
"Must use 'kim interactions' or 'pair_style kim' "
"before 'kim param {0}'", kim_param_get_set);
error->all(FLERR, msg);
} else {
KIM_LengthUnit lengthUnit;
KIM_EnergyUnit energyUnit;
KIM_ChargeUnit chargeUnit;
KIM_TemperatureUnit temperatureUnit;
KIM_TimeUnit timeUnit;
get_kim_unit_names(model_units, lengthUnit, energyUnit,
chargeUnit, temperatureUnit, timeUnit, error);
int units_accepted;
kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,
lengthUnit,
energyUnit,
chargeUnit,
temperatureUnit,
timeUnit,
model_name,
&units_accepted,
&pkim);
if (kim_error)
error->all(FLERR, "Unable to create KIM Portable Model");
auto logID = fmt::format("{}_Model", comm->me);
KIM_Model_SetLogID(pkim, logID.c_str());
}
}
// Get the number of mutable parameters in the kim model
@ -255,6 +211,7 @@ void KimParam::command(int narg, char **arg)
if (numberOfParameters) {
// Get the parameters
if (kim_param_get_set == "get") {
int kim_error;
// Parameter name
char *paramname = nullptr;
// Variable name
@ -502,9 +459,6 @@ void KimParam::command(int narg, char **arg)
} else
error->all(FLERR, "This model has No mutable parameters");
if (!isPairStyleAssigned)
KIM_Model_Destroy(&pkim);
input->write_echo(fmt::format("#=== END kim param {} ====================="
"==================\n", kim_param_get_set));
}