def test_level(self):
"""Test setting up Level"""
level_1 = Level(method='b3lyp',
basis='def2tzvp',
auxiliary_basis='aug-def2-svp',
dispersion='gd3bj',
software='gaussian')
self.assertEqual(level_1.method, 'b3lyp')
self.assertEqual(level_1.basis, 'def2tzvp')
self.assertEqual(level_1.auxiliary_basis, 'aug-def2-svp')
self.assertEqual(level_1.dispersion, 'gd3bj')
self.assertEqual(level_1.software, 'gaussian')
self.assertEqual(
str(level_1),
"b3lyp/def2tzvp, auxiliary_basis: aug-def2-svp, dispersion: gd3bj, software: gaussian (dft)"
)
self.assertEqual(level_1.simple(), "b3lyp/def2tzvp")
def test_build(self):
"""Test bulding a Level object from a string or dict representation"""
level_1 = Level(repr='wB97xd/def2-tzvp')
self.assertEqual(level_1.method, 'wb97xd')
self.assertEqual(level_1.basis, 'def2-tzvp')
self.assertEqual(level_1.method_type, 'dft')
self.assertEqual(str(level_1),
'wb97xd/def2-tzvp, software: gaussian (dft)')
level_2 = Level(repr='CBS-QB3')
self.assertEqual(level_2.method, 'cbs-qb3')
self.assertIsNone(level_2.basis)
self.assertEqual(level_2.software, 'gaussian')
self.assertEqual(level_2.method_type, 'composite')
self.assertEqual(str(level_2),
'cbs-qb3, software: gaussian (composite)')
self.assertEqual(level_2.simple(), 'cbs-qb3')
level_3 = Level(
repr={
'method': 'DLPNO-CCSD(T)',
'basis': 'def2-TZVp',
'auxiliary_basis': 'def2-tzvp/c',
'solvation_method': 'SMD',
'solvent': 'water',
'solvation_scheme_level': 'APFD/def2-TZVp'
})
self.assertEqual(level_3.method, 'dlpno-ccsd(t)')
self.assertEqual(level_3.basis, 'def2-tzvp')
self.assertEqual(level_3.auxiliary_basis, 'def2-tzvp/c')
self.assertEqual(level_3.solvation_method, 'smd')
self.assertEqual(level_3.solvent, 'water')
self.assertIsInstance(level_3.solvation_scheme_level, Level)
self.assertEqual(level_3.solvation_scheme_level.method, 'apfd')
self.assertEqual(level_3.solvation_scheme_level.basis, 'def2-tzvp')
self.assertEqual(
str(level_3),
"dlpno-ccsd(t)/def2-tzvp, auxiliary_basis: def2-tzvp/c, solvation_method: smd, "
"solvent: water, solvation_scheme_level: 'apfd/def2-tzvp, software: gaussian (dft)', "
"software: orca (wavefunction)")