from ase import units
from ase.md.langevin import Langevin
from ase.io import read, write
import numpy as np
import time

from macetools.calculators.polarizable import MACEPolarizable

calculator = MACEPolarizable(
    model_path="./mace_pol_spice_v1_swa.model",
    device="cuda",
    num_scf_steps=25,
    total_charge_key="total_charge",
    constant_charge=True,
)
init_conf = read("./chignolin_formatted.xyz", "0")
init_conf.set_calculator(calculator)

dyn = Langevin(init_conf, 1.0 * units.fs, temperature_K=300, friction=5e-3)


def write_frame():
    dyn.atoms.write("chignolin_md_scf_25_steps_test.xyz", append=True)


dyn.attach(write_frame, interval=100)
dyn.run(100000)
print("MD finished!")