struct rgpot::UmaConfig

Overview

UMA / OMol calculator configuration. More…

#include <UmaConfig.hpp>
 
struct UmaConfig {
    // fields
 
    std::string model_path;
    std::string task_name = “omol”;
    std::string device = “cpu”;
    int charge = 0;
    int spin = 1;
    double cutoff = 6.0;
    int max_neighbors = 300;
};

Detailed Documentation

UMA / OMol calculator configuration.

model_path is an AOTInductor package (.pt2) produced by scripts/export_uma_aoti.py. Neighbor lists are built with vesin and passed as tensors; the compiled graph does not call fairchem.

Fields

double cutoff = 6.0

Cutoff in angstrom. Overridden by the sidecar JSON next to .pt2 when present.