def test_recon_1d():
res = dftd3.from_arrays_qc(functional="b3lyp",
dashlevel="d3bJ",
dashparams={"a2": 4.4211},
dertype="first")
assert compare_recursive(db3lypd3bj, res, atol=1.0e-4)
assert compare_strings("B3LYP-D3BJ", compute_key(res), "key")
def test_recon_1e():
ans = copy.deepcopy(db3lypd3bj)
ans["functional"] = ""
ans["dashparams"]["a2"] = 5.4211
res = dftd3.from_arrays_qc(functional="b3lyp",
dashlevel="d3bJ",
dashparams={"a2": 5.4211},
dertype="first")
assert compare_recursive(ans, res, atol=1.0e-4)
assert compare_strings("-D3BJ", compute_key(res), "key")
def test_recon_1c():
res = dftd3.from_arrays_qc(dashparams={
"s8": 1.9889,
"s6": 1.0,
"a2": 4.4211,
"a1": 0.3981
},
dashlevel="d3bj",
dertype=1)
assert compare_recursive(db3lypd3bj, res, atol=1.0e-4)
assert compare_strings("B3LYP-D3BJ", compute_key(res), "key")
def test_recon_1f():
with pytest.raises(qcdb.ValidationError):
dftd3.from_arrays_qc(functional="b3lyp",
dashlevel="d3bJ",
dashparams={"a3": 5.4211},
dertype="first")
def test_recon_1b():
res = dftd3.from_arrays_qc(functional="b3LYP",
dashlevel="D3bj",
dertype=None)
assert compare_recursive(db3lypd3bj, res, atol=1.0e-4)
assert compare_strings("B3LYP-D3BJ", compute_key(res), "key")
def test_recon_2b():
res = dftd3.from_arrays_qc(functional="pbe",
dashlevel="d3",
dertype="Energy")
assert compare_recursive(dpbed3zero, res, atol=1.0e-4)
assert compare_strings("PBE-D3ZERO", compute_key(res), "key")