#!/usr/bin/env python3

import shutil
from pathlib import Path

from opi.core import Calculator
from opi.input.blocks import BlockBasis, NewBasis
from opi.input.simple_keywords import BasisSet, Dft, Scf
from opi.input.structures import Structure
from opi.utils.element import Element

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

    """
    Run a BP86/def2-SVP energy calculation with additional diffuse function for oxygen
    """
    calc = Calculator(basename="job", working_dir=wd)
    calc.structure = Structure.from_xyz("inp.xyz")
    calc.input.add_simple_keywords(Scf.NOAUTOSTART, Dft.BP86, BasisSet.DEF2_SVP)

    calc.input.add_blocks(
        BlockBasis(newgto=NewBasis(element=Element.OXYGEN, basis=BasisSet.MA_DEF2_SVP))
    )

    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()

    ngeoms = len(output.results_properties.geometries)
    print("N GEOMETRIES")
    print(ngeoms)
    print("DFT ENERGY")
    print(output.results_properties.geometries[0].dft_energy.finalen)
