Source code for autojob.utils.optimize

"""This module defines utility functions for ASE Optimizers."""

from importlib import import_module
from typing import Any

from ase.optimize.optimize import Optimizer
from ase.utils.abc import Optimizable




def configure_optimizer(
    atoms: Optimizable, qualname: str, opt_params: dict[str, Any]
) -> Optimizer:
    """Configure an ASE Optimizer from a dictionary.

    Args:
        atoms: An :class:`~ase.utils.abc.Optimizable` object.
        qualname: The fully qualified class name for the ASE
            :class:`~ase.optimize.optimize.Optimizer`.
        opt_params: A dictionary specifying initialization parameters for
            the :class:`~ase.optimize.optimize.Optimizer`.

    Returns:
        An instantiated :class:`~ase.optimize.optimize.Optimizer`.
    """
    *mod_parts, cls = qualname.split(".")
    mod = import_module(".".join(mod_parts))
    opt: Optimizer = getattr(mod, cls)(atoms, **opt_params)
    return opt