def test_program_not_installed():
"""
Make sure an error is raised when we try and use a program that is not available.
"""
g_ops = QCOptions()
with pytest.raises(SpecificationError):
g_ops.program = "test"
g_ops.validate_program()
def test_rdkit_available():
"""
Make sure the geometry optimiser allows rdkit as this comes with QUBEKit.
"""
qc_ops = QCOptions(program="rdkit", method="uff", basis=None)
qc_ops.validate_program()