import sys, time
sys.path.insert(0, '../venv/lib/python3.12/site-packages')
from mace.calculators import mace_mp

t0 = time.time()
print("loading MACE-MP-0 small...", flush=True)
# Three calculator entries = three deterministic seed runs per reaction,
# which is what CatBench's reproducibility statistics expect.
calc = mace_mp(model="small", default_dtype="float64", device="cpu")
calcs = [calc, calc, calc]
print(f"model loaded in {time.time()-t0:.1f}s", flush=True)

from catbench.adsorption import AdsorptionCalculation
run = AdsorptionCalculation(
    calcs,
    mode="basic",
    mlip_name="MACE-MP-0-small",
    benchmark="OC20Dense100",
    save_files=False,
    save_step=1,
)
t0 = time.time()
out = run.run()
print("CHUNK DONE:", round(time.time() - t0, 1), "s; results in", out, flush=True)