Exemple #1
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 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
Exemple #2
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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 + "\")")
Exemple #3
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# 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
Exemple #4
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def setup():
    jul = Julia()
    jul.using("DiffEqPy")
    return jul