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)