#!/usr/bin/env python3

import shutil
from pathlib import Path

from opi.core import Calculator
from opi.input.simple_keywords import AuxBasisSet, BasisSet, Dft
from opi.input.simple_keywords import (
    RelativisticCorrection,
)
from opi.input.structures import Structure

if __name__ == "__main__":
    wd = Path("RUN")
    shutil.rmtree(wd, ignore_errors=True)
    wd.mkdir()

    calc = Calculator(basename="job", working_dir=wd)
    calc.structure = Structure.from_xyz("inp.xyz")
    calc.input.add_simple_keywords(
        Dft.BP86, RelativisticCorrection.ZORA, BasisSet.SARC_ZORA_SVP, AuxBasisSet.SARC_J
    )

    calc.write_input()
    calc.run()

    output = calc.get_output()
    if not output.terminated_normally():
        print(f"ORCA calculation failed, see output file: {output.get_outfile()}")
        exit(1)
    # << END OF IF

    # > Parse JSON files
    output.parse()
