struct rgpot::MetatomicConfig

Overview

struct MetatomicConfig {
    // fields
 
    std::string model_path;
    std::string device;
    std::string length_unit = “angstrom”;
    std::string extensions_directory;
    bool check_consistency = false;
    double uncertainty_threshold = -1.0;
    std::string dtype_override;
    bool random_rotation = false;
    long n_symmetry_rotations = 0;
    bool so3_probe_scatter = false;
    TorchDeterminismPolicy torch_determinism = TorchDeterminismPolicy::Fast;
    std::string engine_path;
    std::string task_name;
    int charge = 0;
    int spin = 1;
    bool attach_system_extras = false;
};

Detailed Documentation

Fields

std::string engine_path

Optional explicit path to libmetatomic_engine.so (dlopen path).

std::string task_name

UMA / OMol task head baked into or selected by the exported model.

int spin = 1

Spin multiplicity (1 = singlet). Attached as system extra data.

bool attach_system_extras = false

Attach charge/spin TensorMaps on every System (UMA omol).