from scm.params.plams.paramsjob import ParAMSJob, ParAMSResults
from scm.plams.core.functions import init, finish


def setup_job():
    """Returns: a ParAMSJob"""
    job = ParAMSJob(name="lennardjones")

    job.settings.input.Task = "Optimization"

    job.parameter_interface = "parameter_interface.yaml"
    job.job_collection = "job_collection.yaml"
    job.training_set = "training_set.yaml"

    job.settings.input.ParallelLevels.Optimizations = 1
    job.settings.input.ParallelLevels.ParameterVectors = 1
    job.settings.input.ParallelLevels.Jobs = 1
    job.settings.input.ParallelLevels.Processes = 1

    job.add_optimizer("Scipy", {"Algorithm": "Nelder-Mead"})

    job.add_exit_condition("TimeLimit", 120)
    job.add_exit_condition("MaxOptimizersConverged", 1)

    return job


def main():
    init()  # Must be called before any PLAMS job
    job = setup_job()
    job.run()
    finish()


if __name__ == "__main__":
    main()