class TestBoltztrap4DosBuilder(unittest.TestCase):
def setUp(self):
self.materials = JSONStore(boltztrap4dos_mat)
self.materials.connect()
self.bandstructure = JSONStore(boltztrap4dos_bs)
self.bandstructure.connect()
self.dos_ref = JSONStore(boltztrap4dos_dos)
self.dos_ref.connect()
self.dos = MemoryStore("dos")
self.dos.connect()
@unittest.skipIf("TRAVIS" in os.environ and os.environ["TRAVIS"] == "true",
"Skipping this test on Travis CI.")
def test_process_items(self):
dosbuilder = Boltztrap4DosBuilder(self.materials,
self.bandstructure,
self.dos,
avoid_projections=True)
item = self.materials.query_one()
bs_dict = self.bandstructure.query_one()
item["bandstructure_uniform"] = bs_dict
dos = dosbuilder.process_item(item)
density = dos['densities']['1'][3900]
self.assertAlmostEqual(density, 5.446126162946311, 5)
def test_update_targets(self):
dos = self.dos_ref.query_one()
items = [dos]
dosbuilder = Boltztrap4DosBuilder(self.materials, self.bandstructure,
self.dos)
dosbuilder.update_targets(items)
self.assertListEqual(self.dos.distinct("task_id"), ['mp-663338'])
class TestThermo(unittest.TestCase):
def setUp(self):
self.materials = JSONStore(test_mats,lu_type='isoformat')
self.materials.connect()
self.thermo = MemoryStore("thermo")
self.thermo.connect()
def test_get_entries(self):
tbuilder = ThermoBuilder(self.materials, self.thermo)
self.assertEqual(len(tbuilder.get_entries("Sr")), 7)
self.assertEqual(len(tbuilder.get_entries("Hf")), 4)
self.assertEqual(len(tbuilder.get_entries("O")), 6)
self.assertEqual(len(tbuilder.get_entries("Hf-O-Sr")), 44)
self.assertEqual(len(tbuilder.get_entries("Sr-Hf")), 11)
def test_chemsys_permutations(self):
self.assertEqual(len(chemsys_permutations("Sr")), 1)
self.assertEqual(len(chemsys_permutations("Sr-Hf")), 3)
self.assertEqual(len(chemsys_permutations("Sr-Hf-O")), 7)
def test_process_items(self):
tbuilder = ThermoBuilder(self.materials, self.thermo)
# Ensure only one doc gets a 0 e_above_hull
entries = tbuilder.get_entries("Sr")
t_docs = tbuilder.process_item(entries)
e_above_hulls = [t['thermo']['e_above_hull'] for t in t_docs]
self.assertEqual(len([e for e in e_above_hulls if e == 0.0]), 1)
entries = tbuilder.get_entries("Hf")
t_docs = tbuilder.process_item(entries)
e_above_hulls = [t['thermo']['e_above_hull'] for t in t_docs]
self.assertEqual(len([e for e in e_above_hulls if e == 0.0]), 1)
entries = tbuilder.get_entries("O")
t_docs = tbuilder.process_item(entries)
e_above_hulls = [t['thermo']['e_above_hull'] for t in t_docs]
self.assertEqual(len([e for e in e_above_hulls if e == 0.0]), 1)
# Ensure 4 docs iwth 0 e_above hull for convex hull for Sr-O
entries = tbuilder.get_entries("Sr-O")
t_docs = tbuilder.process_item(entries)
e_above_hulls = [t['thermo']['e_above_hull'] for t in t_docs]
self.assertEqual(len([e for e in e_above_hulls if e == 0.0]), 4)
# Ensure 4 docs iwth 0 e_above hull for convex hull Hf-O
entries = tbuilder.get_entries("Hf-O")
t_docs = tbuilder.process_item(entries)
e_above_hulls = [t['thermo']['e_above_hull'] for t in t_docs]
self.assertEqual(len([e for e in e_above_hulls if e == 0.0]), 3)
# Ensure 4 docs iwth 0 e_above hull for convex hull
entries = tbuilder.get_entries("Sr-Hf-O")
t_docs = tbuilder.process_item(entries)
e_above_hulls = [t['thermo']['e_above_hull'] for t in t_docs]
self.assertEqual(len(e_above_hulls), 44)
self.assertEqual(len([e for e in e_above_hulls if e == 0.0]), 7)
def test_update_targets(self):
items = [[{"task_id": 1}] * 3, [{"task_id": 2}] * 4, [{"task_id": 3}] * 4]
tbuilder = ThermoBuilder(self.materials, self.thermo)
tbuilder.update_targets(items)
self.assertEqual(len(self.thermo.distinct("task_id")), 3)
self.assertEqual(tbuilder.completed_tasks, {1, 2, 3})
def test_get_items(self):
tbuilder = ThermoBuilder(self.materials, self.thermo)
self.assertEqual(len(list(tbuilder.get_items())),1)
