def test__on_init(): task_name = configuration['task']['task_name'] task_directory = configuration['task']['task_directory'] structure_filename = configuration['structure']['filename'] restart = False fullauto = False cleanup(task_directory) assert not os.path.exists(task_directory) assert 'potential' in configuration assert 'parameters' in configuration #<--- code setup from pypospack.task.lammps import LammpsStructuralMinimization lammps_task = LammpsStructuralMinimization( task_name=task_name, task_directory=task_directory, structure_filename=structure_filename) #<--- test setup assert os.path.exists(task_directory) assert lammps_task.status == 'INIT' assert lammps_task.potential is None #<--- code being testing lammps_task.on_init(configuration) #<--- check directory structure assert os.path.isdir(os.path.abspath(lammps_task.task_directory)) #<--- check attributes assert lammps_task.task_name == task_name assert os.path.abspath(lammps_task.task_directory)\ == os.path.abspath(task_directory) assert lammps_task.task_type == 'single_point' assert lammps_task.lammps_bin == os.environ['LAMMPS_BIN'] assert lammps_task.lammps_input_filename == 'lammps.in' assert lammps_task.lammps_output_filename == 'lammps.out' assert lammps_task.lammps_structure_filename == 'lammps.structure' assert lammps_task.lammps_setfl_filename is None assert isinstance(lammps_task.potential, Potential) assert lammps_task.structure_filename == structure_filename assert isinstance(lammps_task.structure, crystal.SimulationCell) assert lammps_task.process is None
def test__on_post(): task_name = configuration['task']['task_name'] task_directory = configuration['task']['task_directory'] structure_filename = configuration['task']['structure_filename'] restart = False fullauto = False cleanup(task_directory) #<--- code setup from pypospack.task.lammps import LammpsStructuralMinimization lammps_task = LammpsStructuralMinimization( task_name=task_name, task_directory=task_directory, structure_filename=structure_filename) lammps_task.on_init(configuration) lammps_task.on_config(configuration) lammps_task.on_ready(configuration) while lammps_task.status != 'POST': lammps_task.update_status() time.sleep(0.1) lammps_task.on_post(configuration) assert isinstance(lammps_task.results, OrderedDict)
MgO_LC_configuration = OrderedDict() MgO_LC_configuration['task'] = OrderedDict() MgO_LC_configuration['task']['task_name'] = 'MgO_NaCl.lmps_min_all' MgO_LC_configuration['task']['task_directory'] = 'MgO_NaCl.lmps_min_all' MgO_LC_configuration['task_type'] = 'min_none' MgO_LC_configuration['potential'] = MgO_buck_potential_definition MgO_LC_configuration['parameters'] = MgO_LC_parameters MgO_LC_configuration['structure'] = MgO_structure_definition configuration = MgO_LC_configuration task_name = configuration['task']['task_name'] task_directory = configuration['task']['task_directory'] structure_filename = configuration['structure']['filename'] restart = False fullauto = False from pypospack.task.lammps import LammpsStructuralMinimization lammps_task = LammpsStructuralMinimization( task_name=task_name, task_directory=task_directory, structure_filename=structure_filename) lammps_task.on_init(configuration) lammps_task.on_config(configuration) lammps_task.on_ready(configuration) lammps_task.on_running(configuration) lammps_task.on_post(configuration) print(lammps_task.results)
configuration['task'] = OrderedDict() configuration['task']['task_name'] = 'Ni_fcc_unit.lmps_min_all' configuration['task']['task_directory'] = 'Ni_fcc_unit.lmps_min_all' configuration['task']['task_type'] = 'lmps_min_all' configuration['potential'] = pot_definition configuration['parameters'] = parameters configuration['structure'] = structures task_name = configuration['task']['task_name'] task_directory = configuration['task']['task_directory'] structure_filename = os.path.join( configuration['structure']['structure_directory'], configuration['structure']['structures']['Ni_fcc']) restart=False fullauto=False task = LammpsStructuralMinimization( task_name = task_name, task_directory = task_directory, structure_filename = structure_filename) task.on_init(configuration) task.on_config(configuration) task.on_ready(configuration) task.on_running(configuration) while task.status is not 'POST': task.update_status() task.on_post(configuration) print(task.results)