def test____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)
#<--- code being tested
from pypospack.task.lammps import LammpsStructuralMinimization
lammps_task = LammpsStructuralMinimization(
task_name=task_name,
task_directory=task_directory,
structure_filename=structure_filename)
#<--- check directory structure
assert os.path.isdir(os.path.abspath(lammps_task.task_directory))
assert os.listdir(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 lammps_task.potential is None
assert lammps_task.structure_filename == structure_filename
assert isinstance(lammps_task.structure, crystal.SimulationCell)
assert lammps_task.status == 'INIT'
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)
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)