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(test_dir):
self.assertTrue(len(self.drone.get_valid_paths(path)) > 0)
def test_assimilate_and_convert(self):
d = self.drone.assimilate(test_dir)
for p in ["hubbards", "is_hubbard", "potcar_symbols", "run_type"]:
self.assertIn(p, d["parameters"])
self.assertAlmostEqual(d["data"]["efermi"], 1.8301027)
entry = self.drone.convert(d)
self.assertEqual(entry.composition.reduced_formula, "LiFe4(PO4)4")
self.assertAlmostEqual(entry.energy, -269.38319884)
d = self.structure_drone.assimilate(test_dir)
entry = self.structure_drone.convert(d)
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 setUp(self):
self.drone = VaspToComputedEntryDrone(data=["efermi"])
self.structure_drone = VaspToComputedEntryDrone(True)
