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_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_spec", "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(check_potcar_hash=False)
self.assertIsNone(compat.process_entry(entry))
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)
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"], 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(check_potcar_hash=False)
self.assertIsNone(compat.process_entry(entry))
def test_to_from_dict(self):
d = self.structure_drone.as_dict()
drone = VaspToComputedEntryDrone.from_dict(d)
self.assertEqual(type(drone), VaspToComputedEntryDrone)
