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test_datasets.py
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43 lines (36 loc) · 1.19 KB
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"""Tests for module datasets."""
from __future__ import annotations
import os
import numpy as np
import pytest
import overreact as rx
from overreact import _datasets as datasets
def test_logfile_retrieval() -> None:
"""Ensure logfiles are properly lazily evaluated."""
data1 = rx.io.read_logfile(
os.path.join(
datasets.data_path,
"tanaka1996",
"UMP2/6-311G(2df,2pd)",
"Cl·.out",
),
)
data2 = datasets.logfiles["tanaka1996"]["Cl·@UMP2/6-311G(2df,2pd)"]
for key in set(data1).union(data2):
if isinstance(data1[key], str):
assert data1[key] == data2[key]
else:
assert np.asarray(data1[key]) == pytest.approx(np.asarray(data2[key]))
data1 = rx.io.read_logfile(
os.path.join(
datasets.data_path,
"symmetries",
"ferrocene-staggered.out",
),
)
data2 = datasets.logfiles["symmetries"]["ferrocene-staggered"]
for key in set(data1).union(data2):
if isinstance(data1[key], str):
assert data1[key] == data2[key]
else:
assert np.asarray(data1[key]) == pytest.approx(np.asarray(data2[key]))