Install pyjulip from https://github.com/casv2/pyjulip
This requires pyjulia to be set up properly first: https://github.com/JuliaPy/pyjulia
import pyjulip
from ase.build import bulk
import time
at = bulk("Al") * (2,2,2)
calc = pyjulip.ACE("./ACE_Al.json")
at.rattle(0.01)
at.set_calculator(calc)
at.get_forces()
at.get_potential_energy()
def get_forces(at):
at.rattle(0.01)
return at.get_forces()
N = 100
t1 = time.time()
for i in range(N):
get_forces(at)
t2 = time.time()
print("FORCE CALL/ATOM [ms]:", ((t2-t1)/N)/len(at) * 1E3)