#!/usr/bin/env amspython
import argparse
import os
from scm.params import ParAMSJob


def parse_args() -> argparse.Namespace:
    parser = argparse.ArgumentParser()
    parser.add_argument(
        "--no-plot",
        action="store_true",
        help="Disable displaying the correlation plot of predicted vs. reference energies.",
    )
    return parser.parse_args()


def main() -> None:
    args = parse_args()
    examples_dir = os.path.expandvars("$AMSHOME/scripting/scm/params/examples/benchmark")
    job = ParAMSJob.from_yaml(examples_dir)
    job.settings.input.Task = "SinglePoint"
    job.run()
    res = job.results.get_data_set_evaluator().results["energy"]

    print(res.detailed_string())
    print("---------")
    print("Mean absolute error: {:.2f} {}".format(res.mae, res.unit))

    if not args.no_plot:
        import matplotlib.pyplot as plt

        job.results.plot_simple_correlation("energy", training_set=True, validation_set=False)
        plt.show()


if __name__ == "__main__":
    main()