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)