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)