#!/usr/bin/env amspython

from scm.akfreader import AKFReader
from scm.bert import check_array, check_kf, check_output
from scm.plams import AMSJob


def test_GO_H2O() -> None:
    results = AMSJob.from_input(
        """
        Task GeometryOptimization

        System
            Atoms
                O 0.0 0.0 0.0
                H 1.0 0.0 0.0
                H 0.0 0.0 1.0
            End
        End

        Properties
            NormalModes Yes
        End

        Engine ADF
            Symmetry NoSym
            Basis
                Type DZP
                CreateOutput Yes
            End
        EndEngine
        """,
        name="GO_H2O",
    ).run()

    assert check_output(
        results,
        From="Orbital Energies, all Irreps",
        ToRE="Orbital Energies of the Core Orbitals.*",
    )
    assert check_output(
        results,
        NLines=(2, "Dipole moment vector"),
    )
    assert check_output(
        results,
        NLines=(1, "Energy (hartree)"),
    )
    assert check_kf(
        "adf%Vibrations%Frequencies[cm-1]",
        results,
    )
    assert check_kf(
        "adf%AMSResults%Energy",
        results,
    )
    assert check_kf(
        "adf%AMSResults%Charges",
        results,
    )
    assert check_array(
        "Normal Mode Frequencies",
        AKFReader(results.rkfpath("adf")).read("Vibrations%Frequencies[cm-1]"),
        abs_error=1.0,
    )