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):
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"], 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)
def create_entry(cdir):
"""create_entry
Creates a ComputedStructure entry from a local calculation.
:param cdir: Directory containing VASP calculation.
:return: A ComputedStructureEntry object.
"""
drone = VaspToComputedEntryDrone(inc_structure=True)
e = drone.assimilate(cdir)
if e is None:
print("Missing local calculation for", cdir)
sys.exit(0)
else:
e.entry_id = cdir.rsplit("/", 3)[-2]
return e
def calculate_phase_stability(args):
#This initializes the REST adaptor.
a = MPRester(args.api_key)
drone = VaspToComputedEntryDrone()
entry = drone.assimilate(args.directory)
compat = MaterialsProjectCompatibility()
entry = compat.process_entry(entry)
if not entry:
print "Calculation parameters are not consistent with Materials " + \
"Project parameters."
sys.exit()
syms = [el.symbol for el in entry.composition.elements]
#This gets all entries belonging to the relevant system.
entries = a.get_entries_in_chemsys(syms)
entries.append(entry)
#Process entries with Materials Project compatibility.
entries = compat.process_entries(entries)
print [e.composition.reduced_formula for e in entries]
