def init_julia(self):
print("Waiting for Julia to compile...")
j = Julia()
j.include(
os.path.join(os.path.dirname(__file__), 'n-dof', 'dynamics.jl'))
j.using("Dynamics")
return j
from julia.JuLIP import energy
from julia.JuLIP import forces
from julia.JuLIP import stress
ASEAtoms = Main.eval("ASEAtoms(a) = ASE.ASEAtoms(a)")
ASECalculator = Main.eval("ASECalculator(c) = ASE.ASECalculator(c)")
fixedcell = Main.eval("fixedcell(a) = JuLIP.Constraints.FixedCell(a)")
variablecell = Main.eval("variablecell(a) = JuLIP.Constraints.VariableCell(a)")
convert = Main.eval("julip_at(a) = JuLIP.Atoms(a)")
from julia import Julia
julia = Julia()
julia.using("JuLIP")
def pot(potname, fast=False):
try:
julia.eval("IP = " + potname)
ASE_IP = JulipCalculator("IP")
return ASE_IP
except:
print("couldn't find potential")
def NBodyIPs(potname, fast=False):
try:
julia.using("NBodyIPs")
julia.eval("IP, info = load_ip(\"" + potname + "\")")
# coding: utf-8
# In[2]:
import numpy as np
from ase.calculators.calculator import Calculator
import os
from julia import Julia
if not os.environ.has_key('JL_RUNTIME_PATH'):
julia = Julia()
else:
# "/Users/ortner/gits/julia6bp/usr/bin/julia"
julia = Julia(jl_runtime_path=os.environ['JL_RUNTIME_PATH'])
julia.using("NBodyIPs")
def import_IP(potname):
#julia.eval("IP = load_ip(\"" + potname + "\")")
julia.eval("IP = load_ip(\"" + potname + "\")")
julia.eval("IPf = fast(IP)")
IP = julia.eval("IPf")
return IP
def setup():
jul = Julia()
jul.using("DiffEqPy")
return jul