class TestMaterials(BuilderTest):
def setUp(self):
self.materials = MongoStore("emmet_test", "materials")
self.materials.connect()
self.materials.collection.drop()
self.mbuilder = MaterialsBuilder(self.tasks,
self.materials,
mat_prefix="",
chunk_size=1)
def test_get_items(self):
to_process = list(self.mbuilder.get_items())
to_process_forms = {tasks[0]["formula_pretty"] for tasks in to_process}
self.assertEqual(len(to_process), 12)
self.assertEqual(len(to_process_forms), 12)
self.assertEqual(len(list(chain.from_iterable(to_process))), 197)
self.assertTrue("Sr" in to_process_forms)
self.assertTrue("Hf" in to_process_forms)
self.assertTrue("O2" in to_process_forms)
self.assertFalse("H" in to_process_forms)
def test_process_item(self):
tasks = list(self.tasks.query(criteria={"chemsys": "Sr"}))
mats = self.mbuilder.process_item(tasks)
self.assertEqual(len(mats), 7)
tasks = list(self.tasks.query(criteria={"chemsys": "Hf"}))
mats = self.mbuilder.process_item(tasks)
self.assertEqual(len(mats), 4)
tasks = list(self.tasks.query(criteria={"chemsys": "O"}))
mats = self.mbuilder.process_item(tasks)
self.assertEqual(len(mats), 6)
tasks = list(self.tasks.query(criteria={"chemsys": "O-Sr"}))
mats = self.mbuilder.process_item(tasks)
self.assertEqual(len(mats), 5)
tasks = list(self.tasks.query(criteria={"chemsys": "Hf-O-Sr"}))
mats = self.mbuilder.process_item(tasks)
self.assertEqual(len(mats), 13)
def test_update_targets(self):
tasks = list(self.tasks.query(criteria={"chemsys": "Sr"}))
mats = self.mbuilder.process_item(tasks)
self.assertEqual(len(mats), 7)
self.mbuilder.update_targets([mats])
self.assertEqual(len(self.materials.distinct("task_id")), 7)
self.assertEqual(len(list(self.materials.query())), 7)
def tearDown(self):
self.materials.collection.drop()
class TestMaterials(BuilderTest):
def setUp(self):
self.ml_strucs = MongoStore("emmet_test", "ml_strucs", key="entry_id")
self.ml_strucs.connect()
self.ml_strucs.collection.drop()
self.mlbuilder = MLStructuresBuilder(
self.tasks,
self.ml_strucs,
task_types=("Structure Optimization", "Static"))
def test_get_items(self):
to_process = list(self.mlbuilder.get_items())
to_process_forms = {task["formula_pretty"] for task in to_process}
self.assertEqual(len(to_process), 197)
self.assertEqual(len(to_process_forms), 12)
self.assertTrue("Sr" in to_process_forms)
self.assertTrue("Hf" in to_process_forms)
self.assertTrue("O2" in to_process_forms)
self.assertFalse("H" in to_process_forms)
def test_process_item(self):
for task in self.tasks.query():
ml_strucs = self.mlbuilder.process_item(task)
t_type = task_type(get(task, 'input.incar'))
if not any([t in t_type for t in self.mlbuilder.task_types]):
self.assertEqual(len(ml_strucs), 0)
else:
self.assertEqual(
len(ml_strucs),
sum([
len(t["output"]["ionic_steps"])
for t in task["calcs_reversed"]
]))
def test_update_targets(self):
for task in self.tasks.query():
ml_strucs = self.mlbuilder.process_item(task)
self.mlbuilder.update_targets([ml_strucs])
self.assertEqual(len(self.ml_strucs.distinct("task_id")), 102)
self.assertEqual(len(list(self.ml_strucs.query())), 1012)
def tearDown(self):
self.ml_strucs.collection.drop()