def test_bad_gauss_output():
calc = Calculation(name='no_output', molecule=test_mol, method=method,
keywords=opt_keywords)
calc.output_file_lines = []
calc.rev_output_file_lines = []
assert calc.get_energy() is None
with pytest.raises(AtomsNotFound):
calc.get_final_atoms()
with pytest.raises(NoInputError):
calc.execute_calculation()
def test_exec_not_avail_method():
orca = ORCA()
orca.path = '/a/non/existent/path'
assert not orca.available
calc = Calculation(name='tmp',
molecule=test_mol,
method=orca,
keywords=orca.keywords.sp)
calc.generate_input()
with pytest.raises(ex.MethodUnavailable):
calc.execute_calculation()
with pytest.raises(ex.MethodUnavailable):
calc.run()