ASE.jl

Julia Bindings for Atomic Simulation Environment
Author JuliaMolSim
Popularity
12 Stars
Updated Last
12 Months Ago
Started In
March 2018

ASE.jl

Julia Bindings for the Atomic Simulation Environment (ASE)

Build Status

Summary

Provides Julia wrappers for a limited subset of ASE's functionality, to be used within JuLIP.jl. On top of JuLIP.jl, which is a pure Julia library, ASE.jl also provides an interface to ASE, via PyCall.jl.

Getting Started

To install

Pkg.add("ASE")

Quick test

using ASE
at = bulk("Cu", cubic=true) * 2        # generate periodic Cu supercell
deleteat!(at, 1)                       # vacancy defect
emt = pyimport("ase.calculators.emt")  # import the EMT model
calc = ASECalculator(emt.EMT())        # wrap it into a Julia Object
@show energy(calc, at)                 # compute the energy
# -------------------------------------------
#  or to use more of the JuLIP framework:
# -------------------------------------------
set_calculator!(at, calc)
set_constraint!(at, FixedCell(at))
minimise!(at)
@show energy(at)

Note that in ASE.jl a bulk cell is generated using bulk("Cu") while in JuLIP.jl it is generated using bulk(:Cu). Conversion between ASE.ASEAtoms and JuLIP.Atoms is via

at1 = bulk(:Si)          # JuLIP.Atoms
at2 = ASEAtoms(at1)      # ASE.ASEAtoms
at3 = Atoms(at2)         # JuLIP.Atoms
@assert at1 == at3

TODO

  • better integration with JuLIP, i.e. work with JuLIP.Atoms instead of ASEAtoms, but this will require rewriting the ASECalculators a bit
  • provide more convenience functions to call ASE functionality

Used By Packages

No packages found.