def test__on_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)
assert 'potential' in configuration
assert 'parameters' in configuration
#<--- code setup
from pypospack.task.lammps import LammpsStructuralMinimization
lammps_task = LammpsStructuralMinimization(
task_name=task_name,
task_directory=task_directory,
structure_filename=structure_filename)
#<--- test setup
assert os.path.exists(task_directory)
assert lammps_task.status == 'INIT'
assert lammps_task.potential is None
#<--- code being testing
lammps_task.on_init(configuration)
#<--- check directory structure
assert os.path.isdir(os.path.abspath(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 isinstance(lammps_task.potential, Potential)
assert lammps_task.structure_filename == structure_filename
assert isinstance(lammps_task.structure, crystal.SimulationCell)
assert lammps_task.process is None
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)