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import json
import datetime
import pytest
from monty.io import zopen
from emmet.core.qchem.task import TaskDocument
from emmet.core.molecules.vibration import VibrationDoc
@pytest.fixture(scope="session")
def test_tasks(test_dir):
with zopen(test_dir / "liec_tasks.json.gz") as f:
data = json.load(f)
for d in data:
d["last_updated"] = datetime.datetime.strptime(
d["last_updated"]["string"], "%Y-%m-%d %H:%M:%S.%f"
)
tasks = [TaskDocument(**t) for t in data]
return tasks
def test_vibration(test_tasks):
task = test_tasks[0]
vib_doc = VibrationDoc.from_task(
task, molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2"
)
assert vib_doc.property_name == "vibrations"
assert len(vib_doc.frequencies) == 27
assert len(vib_doc.frequency_modes) == 27
assert len(vib_doc.ir_intensities) == 27
assert vib_doc.frequencies[0] == pytest.approx(49.47)
assert vib_doc.ir_intensities[0] == 93.886
assert vib_doc.ir_activities[0] == "YES"
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