Python QuantumChemistry.set_code Examples

Example #1

File: test_ts01.py Project: vahtras/qcaf

def qcp(request):
    tmp = os.path.join(os.path.dirname(__file__), f'test_{CASE}.d')
    factory = QuantumChemistry.set_code(
            request.param,
            tmpdir=tmp,
            )
    return factory

Example #2

def qcp(request):
    tmp = os.path.join(os.path.dirname(__file__), 'test_h2.d')
    factory = QuantumChemistry.set_code(
            request.param,
            tmpdir=tmp,
            )
    return factory

Example #3

def test_unknown_raises_typeerror(qcp):
    """Unknown code raises TypeError"""
    with pytest.raises(TypeError):
        QuantumChemistry.set_code('Gamess')