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import json
import pytest
from monty.io import zopen
from emmet.core.vasp.calc_types import TaskType
from emmet.core.vasp.material import MaterialsDoc
from emmet.core.vasp.task_valid import TaskDocument
@pytest.fixture
def test_tasks(test_dir):
with zopen(test_dir / "test_si_tasks.json.gz") as f:
tasks = json.load(f)
tasks = [TaskDocument(**t) for t in tasks]
return tasks
def test_make_mat(test_tasks):
material = MaterialsDoc.from_tasks(test_tasks)
assert material.formula_pretty == "Si"
assert len(material.task_ids) == 4
assert len(material.entries.model_dump(exclude_none=True)) == 1
bad_task_group = [
task for task in test_tasks if task.task_type != TaskType.Structure_Optimization
]
with pytest.raises(Exception):
MaterialsDoc.from_tasks(bad_task_group, use_statics=False)
def test_make_deprecated_mat(test_tasks):
bad_task_group = [
task for task in test_tasks if task.task_type != TaskType.Structure_Optimization
]
material = MaterialsDoc.construct_deprecated_material(bad_task_group)
assert material.deprecated
assert material.formula_pretty == "Si"
assert len(material.task_ids) == 3
assert material.entries is None
def test_schema():
MaterialsDoc.schema()
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