test_exampleJob_non_modal.py

# coding: utf-8
# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
# Distributed under the terms of "New BSD License", see the LICENSE file.

import unittest
import numpy as np
import os
from pyiron_base import Project


class TestExampleJob(unittest.TestCase):
    @classmethod
    def setUpClass(cls):
        cls.count = 12
        cls.file_location = os.path.dirname(os.path.abspath(__file__))
        cls.project = Project(
            os.path.join(cls.file_location, "random_testing_non_modal")
        )
        cls.project.remove_jobs_silently(recursive=True)
        cls.project.set_logging_level("INFO")

    @classmethod
    def tearDownClass(cls):
        # print('tear down')
        file_location = os.path.dirname(os.path.abspath(__file__))
        project = Project(os.path.join(file_location, "random_testing_non_modal"))
        project.remove_jobs_silently()
        project.remove(enable=True)

    def test_non_modal_run(self):
        ham_non_modal = self.project.create_job(
            self.project.job_type.ExampleJob, "job_non_modal"
        )
        ham_non_modal.input["count"] = self.count
        ham_non_modal.server.run_mode.non_modal = True
        ham_non_modal.run()
        self.assertFalse(ham_non_modal.status.finished)
        self.project.wait_for_job(ham_non_modal, interval_in_s=5, max_iterations=50)
        self.assertTrue(ham_non_modal.status.finished)

        lines = self.project["job_non_modal/input.inp"]
        input_lst = [
            "alat 3.2 #lattice constant (would be in a more realistic example in the structure file)\n",
            "alpha 0.1 #noise amplitude\n",
            "a_0 3 #equilibrium lattice constant\n",
            "a_1 0\n",
            "a_2 1.0 #2nd order in energy (corresponds to bulk modulus)\n",
            "a_3 0.0 #3rd order\n",
            "a_4 0.0 #4th order\n",
            "count " + str(self.count) + " #number of calls (dummy)\n",
            "epsilon 0.2 #energy prefactor of lennard jones\n",
            "sigma 2.4 #distance unit of lennard jones\n",
            "cutoff 4.0 #cutoff length (relative to sigma)\n",
            "write_restart True\n",
            "read_restart False\n"
        ]
        self.assertEqual(input_lst, lines)

        lines = self.project["job_non_modal/restart.out"]
        restart_lst = ["count " + str(self.count) + " \n"]
        self.assertEqual(restart_lst, lines)
        energy_lst = ham_non_modal.get("output/generic/energy_tot")
        self.assertEqual(len(energy_lst), self.count)

        lines = self.project["job_non_modal/output.log"]
        output_lst = [
            "exampleExecutable logFile \n",
            "alat 3.2 \n",
            "count " + str(self.count) + " \n",
        ]
        self.assertEqual(output_lst, lines[0:3])
        energy_output_lst = np.array([float(line.split("  ")[1]) for line in lines[3:]])
        for e_1, e_2 in zip(energy_lst, energy_output_lst):
            self.assertTrue(1 > e_1 > 0)
            self.assertEqual(e_1, e_2)

        ham_non_modal.remove()


if __name__ == "__main__":
    unittest.main()