#!/usr/bin/env python
# coding: utf-8

# ## Using ACE as a ASE calculator

# Install pyjulip from https://github.com/casv2/pyjulip
# 
# This requires pyjulia to be set up properly first: https://github.com/JuliaPy/pyjulia

# In[1]:


import pyjulip
from ase.build import bulk
import time


# In[2]:


at = bulk("Al") * (2,2,2)


# In[3]:


calc = pyjulip.ACE("./ACE_Al.json")


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at.rattle(0.01)


# In[5]:


at.set_calculator(calc)


# In[6]:


at.get_forces()


# In[7]:


at.get_potential_energy()


# In[8]:


def get_forces(at):
    at.rattle(0.01)
    return at.get_forces()


# ## Timing (ms/atom)

# In[9]:


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)


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