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 TaskTaggerTest(unittest.TestCase):
def setUp(self):
# Set up test db, set up mpsft, etc.
self.test_tasks = JSONStore(test_tasks)
self.task_types = MemoryStore("task_types")
self.test_tasks.connect()
self.task_types.connect()
def test_mp_defs(self):
task_tagger = TaskTagger(tasks=self.test_tasks,
task_types=self.task_types)
for t in task_tagger.get_items():
processed = task_tagger.process_item(t)
true_type = self.test_tasks.query_one(
criteria={"task_id": t["task_id"]},
properties=["true_task_type"],
)["true_task_type"]
self.assertEqual(processed["task_type"], true_type)
