def __init__(self,
task_name,
task_directory,
structure_filename,
restart=False,
fullauto=False,
temperature=None,
pressure=0,
time_total=None,
time_step=None,
supercell=[10, 10, 10]):
assert temperature is not None
assert time_total is not None
assert time_step is not None
LammpsSimulation.__init__(self,
task_name=task_name,
task_directory=task_directory,
structure_filename=structure_filename)
self.temperature = temperature
self.pressure = pressure
self.time_total = time_total
self.time_step = time_step
self.supercell = supercell
self.lammps_out_fn = 'lammps.out'
self.lattice_fn = 'lattice.out'
def __init__(self,
task_name,
task_directory,
structure_filename,
restart=False,
fullauto=False):
_task_type = 'lmps_min_pos'
LammpsSimulation.__init__(self,
task_name=task_name,
task_directory=task_directory,
task_type=_task_type,
structure_filename=structure_filename,
restart=restart,
fullauto=fullauto)
def __init__(self,
task_name,
task_directory,
structure_filename,
restart=False,
fullauto=False):
_task_type = 'lmps_min_sf'
self.bulk_structure_name = None
self.bulk_structure_filename = None
self.bulk_structure_lattice = None
LammpsSimulation.__init__(self,
task_name=task_name,
task_directory=task_directory,
task_type=_task_type,
structure_filename=structure_filename,
restart=restart,
fullauto=fullauto)
