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import matscipy
import numpy as np
import ase
from ase import Atoms
from ase.calculators.lj import LennardJones
# set up a heptamer
r0 = 1.0
N = 6
phi = np.linspace(0., (N-1)* 2*np.pi/N, N)
cortner / Gideon-Crash.jl
Last active Dec 4, 2017
Reproduces the memory overwrite bug in neighbour list
View Gideon-Crash.jl
using JuLIP, JuLIP.ASE, JuLIP.Potentials
using ProgressMeter
# set up a heptamer
r0 = 1.0
N = 6
phi = linspace(0., (N-1)* 2*pi/N, N)|>collect
x0 = 2.5 # position of center
y0 = 2.5
x = x0 + [0; r0 * cos.(phi)]
View BenchmarkingAnalyticPotentials.jl
# benchmarking different ways to implement AnalyticPotential,
# in order to circumvent the World Age problem
using MacroTools
using BenchmarkTools
using Calculus: differentiate
using FunctionWrappers: FunctionWrapper
const F64fun = FunctionWrapper{Float64, Tuple{Float64}}
cortner /
Last active Jun 23, 2017
break kumagai calculator
from numpy import *
import atomistica
from ase.atoms import *
cortner / test_FunctionWrappers.jl
Last active Dec 13, 2016
minitest of FunctionWrappers.jl
View test_FunctionWrappers.jl
# Test performance of FunctionWrappers.jl
f1(r) = exp(3.0*r)
f2(r) = cos(7*r)^2
# N evaluates of sin, cos; hard-coded
function test1(N)
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