def test_restart(aiida_profile, fixture_localhost, generate_calc_job_node): """Test the generics of the `get_builder_restart`.""" entry_point_calc_job = 'quantumespresso.dos' node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, 'default', generate_inputs()) # The `DosCalculation` class is not yet supported with pytest.raises(TypeError): restart.get_builder_restart(node)
def test_restart_pw(aiida_profile, fixture_localhost, generate_calc_job_node): """Test the `get_builder_restart` for a completed `PwCalculation`.""" entry_point_calc_job = 'quantumespresso.pw' node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, 'default', generate_inputs()) builder = restart.get_builder_restart(node) parameters = builder.parameters.get_dict() assert isinstance(builder, ProcessBuilder) assert parameters['CONTROL']['restart_mode'] == 'restart' # Force `from_scratch` builder = restart.get_builder_restart(node, from_scratch=True) parameters = builder.parameters.get_dict() assert isinstance(builder, ProcessBuilder) assert parameters['CONTROL']['restart_mode'] == 'from_scratch'
def test_restart_neb(self, fixture_database, fixture_computer_localhost, generate_calc_job_node, generate_inputs): """Test the `get_builder_restart` for a completed `NebCalculation`.""" entry_point_calc_job = 'quantumespresso.neb' node = generate_calc_job_node(entry_point_calc_job, fixture_computer_localhost, 'default', generate_inputs) builder = restart.get_builder_restart(node) parameters = builder.parameters.get_dict() assert isinstance(builder, ProcessBuilder) assert parameters['PATH']['restart_mode'] == 'restart' # Force `from_scratch` builder = restart.get_builder_restart(node, from_scratch=True) parameters = builder.parameters.get_dict() assert isinstance(builder, ProcessBuilder) assert parameters['PATH']['restart_mode'] == 'from_scratch'
def test_restart_ph(aiida_profile, fixture_localhost, generate_calc_job_node): """Test the `get_builder_restart` for a completed `PhCalculation`.""" entry_point_calc_job = 'quantumespresso.ph' node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, 'default', generate_inputs()) builder = restart.get_builder_restart(node) parameters = builder.parameters.get_dict() assert isinstance(builder, ProcessBuilder) assert parameters['INPUTPH']['recover'] is True