class GaussianToComputedEntryDroneTest(unittest.TestCase): def setUp(self): self.test_dir = os.path.join(os.path.dirname(__file__), "..", "..", "..", "..", 'test_files', "molecules") self.drone = GaussianToComputedEntryDrone(data=["corrections"]) self.structure_drone = GaussianToComputedEntryDrone(True) def test_get_valid_paths(self): for path in os.walk(self.test_dir): if path[0] == self.test_dir: self.assertTrue(len(self.drone.get_valid_paths(path)) > 0) def test_assimilate(self): test_file = os.path.join(self.test_dir, "methane.log") entry = self.drone.assimilate(test_file) for p in ["functional", "basis_set", "charge", "spin_mult", 'route']: self.assertIn(p, entry.parameters) for p in ["corrections"]: self.assertIn(p, entry.data) self.assertEqual(entry.composition.reduced_formula, "H4C") self.assertAlmostEqual(entry.energy, -39.9768775602) entry = self.structure_drone.assimilate(test_file) self.assertEqual(entry.composition.reduced_formula, "H4C") self.assertAlmostEqual(entry.energy, -39.9768775602) self.assertIsInstance(entry, ComputedStructureEntry) self.assertIsNotNone(entry.structure) for p in ["properly_terminated", "stationary_type"]: self.assertIn(p, entry.data) def test_to_from_dict(self): d = self.structure_drone.as_dict() drone = GaussianToComputedEntryDrone.from_dict(d) self.assertEqual(type(drone), GaussianToComputedEntryDrone)
class GaussianToComputedEntryDroneTest(unittest.TestCase): def setUp(self): self.test_dir = os.path.join(os.path.dirname(__file__), "..", "..", "..", "..", 'test_files', "molecules") self.drone = GaussianToComputedEntryDrone(data=["corrections"]) self.structure_drone = GaussianToComputedEntryDrone(True) def test_get_valid_paths(self): for path in os.walk(self.test_dir): if path[0] == self.test_dir: self.assertTrue(len(self.drone.get_valid_paths(path)) > 0) def test_assimilate(self): test_file = os.path.join(self.test_dir, "methane.log") entry = self.drone.assimilate(test_file) for p in ["functional", "basis_set", "charge", "spin_mult", 'route']: self.assertIn(p, entry.parameters) for p in ["corrections"]: self.assertIn(p, entry.data) self.assertEqual(entry.composition.reduced_formula, "H4C") self.assertAlmostEqual(entry.energy, -39.9768775602) entry = self.structure_drone.assimilate(test_file) self.assertEqual(entry.composition.reduced_formula, "H4C") self.assertAlmostEqual(entry.energy, -39.9768775602) self.assertIsInstance(entry, ComputedStructureEntry) self.assertIsNotNone(entry.structure) for p in ["properly_terminated", "stationary_type"]: self.assertIn(p, entry.data) def test_to_from_dict(self): d = self.structure_drone.to_dict drone = GaussianToComputedEntryDrone.from_dict(d) self.assertEqual(type(drone), GaussianToComputedEntryDrone)
class GaussianToComputedEntryDroneTest(unittest.TestCase): def setUp(self): self.drone = GaussianToComputedEntryDrone(data=["corrections"]) self.structure_drone = GaussianToComputedEntryDrone(True) warnings.simplefilter("ignore") def tearDown(self): warnings.simplefilter("default") def test_get_valid_paths(self): for path in os.walk(os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules")): if path[0] == os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules"): self.assertTrue(len(self.drone.get_valid_paths(path)) > 0) def test_assimilate(self): test_file = os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", "methane.log") entry = self.drone.assimilate(test_file) for p in [ "functional", "basis_set", "charge", "spin_multiplicity", "route_parameters", ]: self.assertIn(p, entry.parameters) for p in ["corrections"]: self.assertIn(p, entry.data) self.assertEqual(entry.composition.reduced_formula, "H4C") self.assertAlmostEqual(entry.energy, -39.9768775602) entry = self.structure_drone.assimilate(test_file) self.assertEqual(entry.composition.reduced_formula, "H4C") self.assertAlmostEqual(entry.energy, -39.9768775602) self.assertIsInstance(entry, ComputedStructureEntry) self.assertIsNotNone(entry.structure) for p in ["properly_terminated", "stationary_type"]: self.assertIn(p, entry.data) def test_to_from_dict(self): d = self.structure_drone.as_dict() drone = GaussianToComputedEntryDrone.from_dict(d) self.assertEqual(type(drone), GaussianToComputedEntryDrone)