dpgen2.exploration.task.lmp package

Submodules

dpgen2.exploration.task.lmp.lmp_input.make_lmp_input(conf_file: str, ensemble: str, graphs: List[str], nsteps: int, dt: float, neidelay: int | None, trj_freq: int, mass_map: List[float], temp: float, tau_t: float = 0.1, pres: float | None = None, tau_p: float = 0.5, use_clusters: bool = False, relative_f_epsilon: float | None = None, relative_v_epsilon: float | None = None, pka_e: float | None = None, ele_temp_f: float | None = None, ele_temp_a: float | None = None, nopbc: bool = False, max_seed: int = 1000000, deepmd_version='2.0', trj_seperate_files=True)[source]