def test__on_ready():
symbols = configuration['potential']['symbols']
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 LammpsSimulation
lammps_task = LammpsSimulation(task_name=task_name,
task_directory=task_directory,
structure_filename=structure_filename)
lammps_task.on_init(configuration)
lammps_task.on_config(configuration)
#<--- test setup
assert os.path.exists(task_directory)
assert lammps_task.status == 'READY'
#<--- code being testing
lammps_task.on_ready(configuration)
#<--- expected behavior
lammps_setfl_filename = '{}.eam.alloy'.format("".join(symbols))
#<--- check to see if the configuration dictionaries were setup correctly
assert type(lammps_task.conditions_INIT) == OrderedDict
assert type(lammps_task.conditions_CONFIG) == OrderedDict
assert type(lammps_task.conditions_READY) == OrderedDict
assert type(lammps_task.conditions_RUNNING) == OrderedDict
assert type(lammps_task.conditions_POST) == OrderedDict
assert type(lammps_task.conditions_FINISHED) == OrderedDict
assert os.path.isfile(os.path.join(task_directory, lammps_setfl_filename))
assert lammps_task.conditions_INIT['task_directory_created']
assert all([v for k, v in lammps_task.conditions_INIT.items()]) == True
assert lammps_task.conditions_CONFIG['potential_initialized'] == True
assert lammps_task.conditions_CONFIG['parameters_processed'] == True
assert all([v for k, v in lammps_task.conditions_CONFIG.items()]) == True
assert all([v for k, v in lammps_task.conditions_READY.items()]) == True
assert lammps_task.conditions_RUNNING['process_initialized'] == True
assert all([v for k, v in lammps_task.conditions_RUNNING.items()]) == True
assert lammps_task.conditions_POST['process_finished'] == False
assert all([v for k, v in lammps_task.conditions_POST.items()]) == False
assert all([v
for k, v in lammps_task.conditions_FINISHED.items()]) == False
def test__on_ready():
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 LammpsSimulation
lammps_task = LammpsSimulation(task_name=task_name,
task_directory=task_directory,
structure_filename=structure_filename)
lammps_task.on_init(configuration)
lammps_task.on_config(configuration)
#<--- test setup
assert os.path.exists(task_directory)
assert lammps_task.status == 'READY'
#<--- code being testing
lammps_task.on_ready(configuration)
assert type(lammps_task.conditions_INIT) == OrderedDict
assert type(lammps_task.conditions_CONFIG) == OrderedDict
assert type(lammps_task.conditions_READY) == OrderedDict
assert type(lammps_task.conditions_RUNNING) == OrderedDict
assert type(lammps_task.conditions_POST) == OrderedDict
assert type(lammps_task.conditions_FINISHED) == OrderedDict
assert lammps_task.conditions_INIT['task_directory_created']
assert all([v for k, v in lammps_task.conditions_INIT.items()]) == True
assert lammps_task.conditions_CONFIG['potential_initialized'] == True
assert lammps_task.conditions_CONFIG['parameters_processed'] == True
assert all([v for k, v in lammps_task.conditions_CONFIG.items()]) == True
assert all([v for k, v in lammps_task.conditions_READY.items()]) == True
#assert lammps_task.conditions_RUNNING['process_initialized']== False
#assert all([v for k,v in lammps_task.conditions_RUNNING.items()]) == False
assert lammps_task.conditions_POST['process_finished'] == False
assert all([v for k, v in lammps_task.conditions_POST.items()]) == False
assert all([v
for k, v in lammps_task.conditions_FINISHED.items()]) == False
print('poscar_filename={}'.format(Ni_structure_definition['filename']))
assert os.path.isfile(Ni_structure_definition['filename'])
Ni_task_configuration = OrderedDict()
Ni_task_configuration['task'] = OrderedDict()
Ni_task_configuration['task']['task_name'] = 'Ni_fcc_unit.E_min_all'
Ni_task_configuration['task']['task_directory'] = 'Ni_fcc_.E_min_all'
Ni_task_configuration['task_type'] = 'min_none'
Ni_task_configuration['potential'] = Ni_eam_potential_definition
Ni_task_configuration['parameters'] = Ni_eam_parameters
Ni_task_configuration['structure'] = Ni_structure_definition
configuration = Ni_task_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 LammpsSimulation
lammps_task = LammpsSimulation(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)
def on_ready(self, configuration=None, results=None):
if self.bulk_structure_name is not None:
self.__modify_structure(results=results)
LammpsSimulation.on_ready(self, configuration=configuration)
def on_ready(self,configuration=None,results=None):
LammpsSimulation.on_ready(
self,
configuration=configuration,
results=results)