Source code for dpgen2.op.md_settings

import json
from typing import List, Optional


[docs]class MDSettings: def __init__( self, ens: str, dt: float, nsteps: int, trj_freq: int, temps: Optional[List[float]] = None, press: Optional[List[float]] = None, tau_t: float = 0.1, tau_p: float = 0.5, pka_e: Optional[float] = None, neidelay: Optional[int] = None, no_pbc: bool = False, use_clusters: bool = False, relative_epsilon: Optional[float] = None, relative_v_epsilon: Optional[float] = None, ele_temp_f: Optional[float] = None, ele_temp_a: Optional[float] = None, ) -> None: self.ens = ens self.temps = temps self.press = press self.dt = dt self.nsteps = nsteps self.trj_freq = (trj_freq,) self.pka_e = pka_e self.neidelay = neidelay self.no_pbc = no_pbc self.tau_t = tau_t self.tau_p = tau_p self.use_clusters = use_clusters self.relative_epsilon = relative_epsilon self.relative_v_epsilon = relative_v_epsilon self.ele_temp_f = ele_temp_f self.ele_temp_a = ele_temp_a
[docs] def to_str( self, ) -> str: return json.dumps(self, default=lambda o: o.__dict__, sort_keys=True, indent=4)