test_databaseproperties.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 datetime
import os
from pyiron_base.project.generic import Project
from pyiron_base.jobs.job.core import DatabaseProperties
from pyiron_base._tests import PyironTestCase


class TestDatabaseProperties(PyironTestCase):
    @classmethod
    def setUpClass(cls):
        cls.database_entry = {
            "id": 150,
            "parentid": None,
            "masterid": None,
            "projectpath": "/Users/jan/PyIron_data/projects/",
            "project": "2019-02-14-database-properties/test/",
            "job": "vasp",
            "subjob": "/vasp",
            "chemicalformula": "Fe2",
            "status": "finished",
            "hamilton": "Vasp",
            "hamversion": "5.4",
            "username": "pyiron",
            "computer": "pyiron@MacBook-Pro-4.local#1",
            "timestart": datetime.datetime(2019, 2, 14, 8, 4, 7, 248427),
            "timestop": datetime.datetime(2019, 2, 14, 8, 4, 8, 366365),
            "totalcputime": 1.0,
        }
        cls.database_property = DatabaseProperties(job_dict=cls.database_entry)

    def test_properties(self):
        self.assertEqual(self.database_property.id, 150)
        self.assertEqual(self.database_property.parentid, None)
        self.assertEqual(self.database_property.masterid, None)
        self.assertEqual(
            self.database_property.projectpath, "/Users/jan/PyIron_data/projects/"
        )
        self.assertEqual(
            self.database_property.project, "2019-02-14-database-properties/test/"
        )
        self.assertEqual(self.database_property.job, "vasp")
        self.assertEqual(self.database_property.subjob, "/vasp")
        self.assertEqual(self.database_property.chemicalformula, "Fe2")
        self.assertEqual(self.database_property.status, "finished")
        self.assertEqual(self.database_property.hamilton, "Vasp")
        self.assertEqual(self.database_property.hamversion, "5.4")
        self.assertEqual(self.database_property.username, "pyiron")
        self.assertEqual(
            self.database_property.computer, "pyiron@MacBook-Pro-4.local#1"
        )
        self.assertEqual(
            self.database_property.timestart,
            datetime.datetime(2019, 2, 14, 8, 4, 7, 248427),
        )
        self.assertEqual(
            self.database_property.timestop,
            datetime.datetime(2019, 2, 14, 8, 4, 8, 366365),
        )
        self.assertEqual(self.database_property.totalcputime, 1.0)

    def test_dir(self):
        self.assertEqual(
            sorted(list(self.database_entry.keys())),
            sorted(dir(self.database_property)),
        )

    def test_bool(self):
        self.assertTrue(bool(self.database_property))
        self.assertFalse(bool(DatabaseProperties()))
        with self.assertRaises(AttributeError):
            _ = DatabaseProperties().job


class DatabasePropertyIntegration(PyironTestCase):
    @classmethod
    def setUpClass(cls):
        cls.file_location = os.path.dirname(os.path.abspath(__file__))
        cls.project = Project(os.path.join(cls.file_location, "database_prop"))
        cls.ham = cls.project.create_job('ScriptJob', "job_test_run")
        cls.ham.save()

    @classmethod
    def tearDownClass(cls):
        project = Project(
            os.path.join(os.path.dirname(os.path.abspath(__file__)), "database_prop")
        )
        ham = project.load(project.get_job_ids()[0])
        ham.remove()
        project.remove(enable=True)

    def test_properties(self):
        job_db_entry_dict = self.ham.project.db.get_item_by_id(self.ham.job_id)
        self.assertIsNotNone(job_db_entry_dict)
        self.assertEqual(self.ham.database_entry.id, job_db_entry_dict["id"])
        self.assertEqual(
            self.ham.database_entry.parentid, job_db_entry_dict["parentid"]
        )
        self.assertEqual(
            self.ham.database_entry.masterid, job_db_entry_dict["masterid"]
        )
        self.assertEqual(self.ham.database_entry.projectpath, self.project.root_path)
        self.assertEqual(self.ham.database_entry.project, self.project.project_path)
        self.assertEqual(self.ham.database_entry.job, "job_test_run")
        self.assertEqual(self.ham.database_entry.subjob, "/job_test_run")
        self.assertEqual(self.ham.database_entry.status, "created")
        self.assertEqual(self.ham.database_entry.hamilton, 'Script')
        self.assertEqual(self.ham.database_entry.hamversion, "0.1")
        self.assertEqual(self.ham.database_entry.username, "pyiron")

    def test_inspect_job(self):
        job_inspect = self.project.inspect(self.ham.job_name)
        self.assertIsNotNone(job_inspect)
        self.assertEqual(job_inspect.database_entry.parentid, None)
        self.assertEqual(job_inspect.database_entry.masterid, None)
        self.assertEqual(job_inspect.database_entry.projectpath, self.project.root_path)
        self.assertEqual(job_inspect.database_entry.project, self.project.project_path)
        self.assertEqual(job_inspect.database_entry.job, "job_test_run")
        self.assertEqual(job_inspect.database_entry.subjob, "/job_test_run")
        self.assertEqual(job_inspect.database_entry.status, "created")
        self.assertEqual(job_inspect.database_entry.hamilton, 'Script')
        self.assertEqual(job_inspect.database_entry.hamversion, "0.1")
        self.assertEqual(job_inspect.database_entry.username, "pyiron")


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