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)