#!/usr/bin/env amspython
from __future__ import annotations

import numpy as np

from scm.base import ChemicalSystem, InputParser
from scm.plams import AMSJob, Settings, finish, init


def main() -> None:
    init(folder="01-run_workdir")

    system = ChemicalSystem.from_smiles("CC")
    coordinates_before = np.asarray(system.coords, dtype=float).copy()
    system.perturb_coordinates(0.1, unit="angstrom")
    maximum_component_change = float(
        np.max(np.abs(np.asarray(system.coords, dtype=float) - coordinates_before))
    )
    if maximum_component_change > 0.1 + 1.0e-12:
        raise RuntimeError("Coordinate perturbation exceeded 0.1 angstrom")

    settings = Settings()
    settings.input.ams.Task = "GeometryOptimization"
    settings.input.ForceField.Type = "UFF"

    job = AMSJob(molecule=system, settings=settings, name="ethane_uff_optimization")
    InputParser().to_dict("ams", job.get_input())
    print(
        "Maximum absolute Cartesian perturbation: "
        "{:.6f} angstrom".format(maximum_component_change)
    )
    job.run()
    finish()


if __name__ == "__main__":
    main()