dpgen2.exploration.task.calypso package

Submodules

dpgen2.exploration.task.calypso.caly_input.make_calypso_input(numb_of_species: int, name_of_atoms: List[str], atomic_number: List[int], numb_of_atoms: List[int], distance_of_ions, pop_size: int = 30, max_step: int = 5, system_name: str = 'CALYPSO', numb_of_formula: List[int] = [1, 1], pressure: float = 0.001, fmax: float = 0.01, volume: float = 0, ialgo: int = 2, pso_ratio: float = 0.6, icode: int = 15, numb_of_lbest: int = 4, numb_of_local_optim: int = 4, command: str = 'sh submit.sh', max_time: int = 9000, gen_type: int = 1, pick_up: bool = False, pick_step: int = 1, parallel: bool = False, split: bool = True, spec_space_group: List[int] = [2, 230], vsc: bool = False, ctrl_range: List[List[int]] = [[1, 10]], max_numb_atoms: int = 100, **kwargs)[source]