def _load_refdata(cls):
if cls.ref_data is None:
logging.info('Loading reference database')
db = ReferenceDatabase()
db.load()
cls.ref_data = {
lbl: spc
for lbl, spc in zip(SPECIES_LABELS,
db.get_species_from_label(SPECIES_LABELS))
}
import numpy as np
import pybel
from rmgpy.molecule import Molecule as RMGMolecule
import arkane.encorr.data as data
from arkane.encorr.data import (Molecule, Stats, BACDatapoint, DatasetProperty,
BACDataset, extract_dataset, geo_to_mol,
_pybel_to_rmg)
from arkane.encorr.reference import ReferenceDatabase
from arkane.exceptions import BondAdditivityCorrectionError
from arkane.modelchem import LOT, LevelOfTheory
DATABASE = ReferenceDatabase()
DATABASE.load()
LEVEL_OF_THEORY = LevelOfTheory(method='wb97m-v',
basis='def2-tzvpd',
software='qchem')
class TestDataLoading(unittest.TestCase):
"""
A class for testing that the quantum correction data is loaded
correctly from the RMG database.
"""
def test_contains_data(self):
"""
Test that the necessary dictionaries are available.
"""
self.assertTrue(hasattr(data, 'atom_hf'))