def dev__defect_calculation(): print(80*'-') print('{:^80}'.format('defect_calculation')) print(80*'-') simulation_dir = 'rank_test' testing_set = testing_set_Si_sw.get_testing_set_Si() configuration = PyposmatConfigurationFile() configuration.qois = testing_set['qoi_db'].qois configuration.structures = testing_set['structure_db'] qoi_manager = QoiManager( qoi_database=configuration.qois, fullauto=False ) qoi_manager.configure() qoi_manager.determine_tasks() print('qoi_manager.tasks') print(len('qoi_manager.tasks')*'-') for k,v in qoi_manager.tasks.items(): print(k,v) task_manager = TaskManager(base_directory=simulation_dir) task_manager.configure( tasks = qoi_manager.tasks, structures = testing_set['structure_db'] ) task_managger.evaluate_tasks() qoi_manager.calculate_qois( task_results=task_manager.results ) qoi_manager.qois
def _initialize_task_manager(self): self.task_manager = TaskManager( base_directory=self.base_directory) self.task_manager.configure( tasks=self.qoi_manager.tasks, structures = self.structures)
def configure_task_manager(self): # <-------- local variables _base_directory = self.base_directory _tasks = self.qoi_manager.tasks _structures = self.structures # <-------- configure task manager self.task_manager = TaskManager(base_directory=_base_directory) self.task_manager.configure(tasks=_tasks, structures=_structures)
def test__calculate_stacking_fault(potential,qoi_db,structure_db): simulation_directory = 'rank_test' configuration = PyposmatConfigurationFile() configuration.qois = qoi_db.qois configuration.structures = structure_db qoi_manager = QoiManager(qoi_database=configuration.qois,fullauto=False) qoi_manager.configure() qoi_manager.determine_tasks() task_manager = TaskManager(base_directory='rank_test') task_manager.configure(tasks=qoi_manager.tasks,structures=structure_db) task_manager.evaluate_tasks(parameters=potential,potential=potential) qoi_manager.calculate_qois( task_results=task_manager.results) qoi_manager.qois
qoi_manager = QoiManager( qoi_database=configuration.qois, fullauto=False) qoi_manager.configure() qoi_manager.determine_tasks() print(80*'-') print('{:^80}'.format('TASKS DATABASE')) print(80*'-') for k,v in qoi_manager.tasks.items(): tsk_name = k tsk_type = v['task_type'] tsk_structure = v['task_structure'] print(tsk_name,tsk_type,tsk_structure,tsk_structure) task_manager = TaskManager(base_directory='rank_test') task_manager.configure( tasks=qoi_manager.tasks, structures=structure_db ) task_manager.evaluate_tasks( parameters=potential_definition, potential=potential_definition) print(80*'-') print('{:^80}'.format('TASK RESULTS')) print(80*'-') print(str__task_results_to_table(task_manager.results)) print(80*'-') print('{:^80}'.format('INTERMEDIATE CALCULATIONS'))
def configure_task_manager(self,task_directory,tasks,structures): self.task_manager = TaskManager(base_directory=task_directory) self.task_manager.configure(tasks=tasks, structures=structures)
('Ni_fcc_esf', 'Ni_fcc_esf.vasp'), ('Ni_fcc_vac', 'Ni_fcc_sc_333_vac.vasp'), ('Ni_fcc_o_int', 'Ni_fcc_sc_333_o_int.vasp'), ('Ni_fcc_i_int', 'Ni_fcc_sc_333_t_int.vasp')])) ]) a0=3.52 r0=1/(2**0.5)*a0 parameters = OrderedDict() parameters['p_NiNi_phi0'] = 1.0 parameters['p_NiNi_gamma'] = 2.0 parameters['p_NiNi_r0'] = r0 parameters['d_Ni_rho0'] = 1.0 parameters['d_Ni_beta'] = 4.0 parameters['d_Ni_r0'] = r0 parameters['e_Ni_latticetype'] = 'fcc' parameters['e_Ni_ecoh'] = -4.45 parameters['e_Ni_B']= 188. parameters['e_Ni_a0'] = a0 task_manager = TaskManager(base_directory=_base_directory) task_manager.configure( tasks=_tasks, structures=_structures) results = task_manager.evaluate_tasks( parameters=parameters, potential=pot_definition) print(results)