Model Management

ComputeArguments

Wrapper for KIM-API compute arguments pointer.

This mutable struct holds a pointer to a KIM-API compute arguments instance, which contains all the data needed for model calculations including particle positions, species, and output arrays.

Fields

• p::Ptr{Cvoid}: C pointer to the KIM-API compute arguments

Model

Wrapper for KIM-API model pointer.

This mutable struct holds a pointer to a KIM-API model instance. The pointer should be initialized using create_model() and destroyed using destroy_model!() to prevent memory leaks.

Fields

• p::Ptr{Cvoid}: C pointer to the KIM-API model

compute!(model::Model, args::ComputeArguments)

Execute the model computation.

create_compute_arguments(model::Model) -> ComputeArguments

Create compute arguments for the model.

create_model(numbering, length_unit, energy_unit, charge_unit, temperature_unit, time_unit, model_name) -> (Model, Bool)

Create a new KIM-API model instance with specified units.

Arguments

• numbering::Numbering: Indexing scheme (zeroBased or oneBased)
• length_unit::LengthUnit: Length unit (A, Bohr, cm, m, nm)
• energy_unit::EnergyUnit: Energy unit (eV, J, kcal_mol, etc.)
• charge_unit::ChargeUnit: Charge unit (C, e, statC)
• temperature_unit::TemperatureUnit: Temperature unit (K)
• time_unit::TimeUnit: Time unit (fs, ps, ns, s)
• model_name::String: Name of the KIM model to load

Returns

• Model: The created model instance
• Bool: Whether the specified units were accepted by the model

Throws

• ErrorException: If model creation fails

Example

model, accepted = create_model(
    zeroBased, A, eV, e, K, ps,
    "SW_StillingerWeber_1985_Si__MO_405512056662_006"
)
if !accepted
    error("Model rejected the specified units")
end

destroy_compute_arguments!(model::Model, args::ComputeArguments)

Destroy compute arguments.

destroy_model!(model::Model)

Destroy a Model and free memory. TODO: Is this needed? The model should automatically be destroyed when the Julia process exits.

get_argument_support_status(args::ComputeArguments, arg_name::ComputeArgumentName) -> SupportStatus

Get the support status for a compute argument.

get_influence_distance(model::Model) -> Float64

Get the influence distance (cutoff) from the model.

get_neighbor_list_pointers(model::Model) -> (n_lists, cutoffs, will_not_request)

Get neighbor list information from the model.

set_argument_pointer!(args::ComputeArguments, arg_name::ComputeArgumentName, ptr)

Set a double argument pointer.

set_argument_pointer!(args::ComputeArguments, arg_name::ComputeArgumentName, ptr)

Set an integer argument pointer.

set_callback_pointer!(args::ComputeArguments, callback::ComputeCallbackName,
                     language::LanguageName, func_ptr, data_ptr)

Set a callback function pointer.