class VaspToComputedEntryDroneTest(unittest.TestCase): def setUp(self): self.test_dir = os.path.join(os.path.dirname(__file__), "..", "..", "..", "..", 'test_files') self.drone = VaspToComputedEntryDrone(data=["efermi"]) self.structure_drone = VaspToComputedEntryDrone(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): entry = self.drone.assimilate(self.test_dir) for p in ["hubbards", "is_hubbard", "potcar_symbols", "run_type"]: self.assertIn(p, entry.parameters) self.assertAlmostEqual(entry.data["efermi"], 1.8301027) self.assertEqual(entry.composition.reduced_formula, "LiFe4(PO4)4") self.assertAlmostEqual(entry.energy, -269.38319884) entry = self.structure_drone.assimilate(self.test_dir) self.assertEqual(entry.composition.reduced_formula, "LiFe4(PO4)4") self.assertAlmostEqual(entry.energy, -269.38319884) self.assertIsInstance(entry, ComputedStructureEntry) self.assertIsNotNone(entry.structure) compat = MITCompatibility() self.assertIsNone(compat.process_entry(entry)) def test_to_from_dict(self): d = self.structure_drone.to_dict drone = VaspToComputedEntryDrone.from_dict(d) self.assertEqual(type(drone), VaspToComputedEntryDrone)
class VaspToComputedEntryDroneTest(unittest.TestCase): def setUp(self): self.test_dir = os.path.join(os.path.dirname(__file__), "..", "..", "..", "..", 'test_files') self.drone = VaspToComputedEntryDrone(data=["efermi"]) self.structure_drone = VaspToComputedEntryDrone(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): with warnings.catch_warnings(): warnings.simplefilter("ignore") entry = self.drone.assimilate(self.test_dir) for p in ["hubbards", "is_hubbard", "potcar_spec", "run_type"]: self.assertIn(p, entry.parameters) self.assertAlmostEqual(entry.data["efermi"], -6.62148548) self.assertEqual(entry.composition.reduced_formula, "Xe") self.assertAlmostEqual(entry.energy, 0.5559329) entry = self.structure_drone.assimilate(self.test_dir) self.assertEqual(entry.composition.reduced_formula, "Xe") self.assertAlmostEqual(entry.energy, 0.5559329) self.assertIsInstance(entry, ComputedStructureEntry) self.assertIsNotNone(entry.structure) # self.assertEqual(len(entry.parameters["history"]), 2) def test_to_from_dict(self): d = self.structure_drone.as_dict() drone = VaspToComputedEntryDrone.from_dict(d) self.assertEqual(type(drone), VaspToComputedEntryDrone)
class VaspToComputedEntryDroneTest(unittest.TestCase): def setUp(self): self.test_dir = os.path.join(os.path.dirname(__file__), "..", "..", "..", "..", 'test_files') self.drone = VaspToComputedEntryDrone(data=["efermi"]) self.structure_drone = VaspToComputedEntryDrone(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): entry = self.drone.assimilate(self.test_dir) for p in ["hubbards", "is_hubbard", "potcar_symbols", "run_type"]: self.assertIn(p, entry.parameters) self.assertAlmostEqual(entry.data["efermi"], 1.8301027) self.assertEqual(entry.composition.reduced_formula, "LiFe4(PO4)4") self.assertAlmostEqual(entry.energy, -269.38319884) entry = self.structure_drone.assimilate(self.test_dir) self.assertEqual(entry.composition.reduced_formula, "LiFe4(PO4)4") self.assertAlmostEqual(entry.energy, -269.38319884) self.assertIsInstance(entry, ComputedStructureEntry) self.assertIsNotNone(entry.structure) self.assertEqual(len(entry.parameters["history"]), 2) compat = MITCompatibility() self.assertIsNone(compat.process_entry(entry)) def test_to_from_dict(self): d = self.structure_drone.to_dict drone = VaspToComputedEntryDrone.from_dict(d) self.assertEqual(type(drone), VaspToComputedEntryDrone)
class VaspToComputedEntryDroneTest(unittest.TestCase): def setUp(self): self.test_dir = os.path.join(os.path.dirname(__file__), "..", "..", "..", "..", 'test_files') self.drone = VaspToComputedEntryDrone(data=["efermi"]) self.structure_drone = VaspToComputedEntryDrone(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): entry = self.drone.assimilate(self.test_dir) for p in ["hubbards", "is_hubbard", "potcar_spec", "run_type"]: self.assertIn(p, entry.parameters) self.assertAlmostEqual(entry.data["efermi"], -6.62148548) self.assertEqual(entry.composition.reduced_formula, "Xe") self.assertAlmostEqual(entry.energy, 0.5559329) entry = self.structure_drone.assimilate(self.test_dir) self.assertEqual(entry.composition.reduced_formula, "Xe") self.assertAlmostEqual(entry.energy, 0.5559329) self.assertIsInstance(entry, ComputedStructureEntry) self.assertIsNotNone(entry.structure) self.assertEqual(len(entry.parameters["history"]), 2) def test_to_from_dict(self): d = self.structure_drone.as_dict() drone = VaspToComputedEntryDrone.from_dict(d) self.assertEqual(type(drone), VaspToComputedEntryDrone)
class VaspToComputedEntryDroneTest(unittest.TestCase): def setUp(self): self.drone = VaspToComputedEntryDrone(data=["efermi"]) self.structure_drone = VaspToComputedEntryDrone(True) def test_get_valid_paths(self): for path in os.walk(PymatgenTest.TEST_FILES_DIR): if path[0] == PymatgenTest.TEST_FILES_DIR: self.assertTrue(len(self.drone.get_valid_paths(path)) > 0) def test_assimilate(self): with warnings.catch_warnings(): warnings.simplefilter("ignore") entry = self.drone.assimilate(PymatgenTest.TEST_FILES_DIR) for p in ["hubbards", "is_hubbard", "potcar_spec", "run_type"]: self.assertIn(p, entry.parameters) self.assertAlmostEqual(entry.data["efermi"], -6.62148548) self.assertEqual(entry.composition.reduced_formula, "Xe") self.assertAlmostEqual(entry.energy, 0.5559329) entry = self.structure_drone.assimilate(PymatgenTest.TEST_FILES_DIR) self.assertEqual(entry.composition.reduced_formula, "Xe") self.assertAlmostEqual(entry.energy, 0.5559329) self.assertIsInstance(entry, ComputedStructureEntry) self.assertIsNotNone(entry.structure) # self.assertEqual(len(entry.parameters["history"]), 2) def tearDown(self): warnings.simplefilter("default") def test_to_from_dict(self): d = self.structure_drone.as_dict() drone = VaspToComputedEntryDrone.from_dict(d) self.assertEqual(type(drone), VaspToComputedEntryDrone)