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.as_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)