#!/usr/bin/env python3

import shutil
from pathlib import Path

from opi.core import Calculator
from opi.input.blocks import BlockMethod as BlockMethod
from opi.input.simple_keywords import BasisSet, Dft, DispersionCorrection, Scf
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(
        Scf.NOAUTOSTART,
        BasisSet.DEF2_SVP,
        DispersionCorrection.D3,
        Dft.B3LYP,
    )
    calc.input.ncores = 4

    calc.input.add_blocks(
        BlockMethod(
            d3s6=0.64,
            d3a1=0.3065,
            d3s8=0.9147,
            d3a2=5.0570,
        )
    )

    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("FINAL SINGLE POINT ENERGY")
    print(output.results_properties.geometries[0].single_point_data.finalenergy)
    print("DISPERSION CORRECTION")
    print(output.results_properties.geometries[0].vdw_correction.vdw)
