rashidrafeek / ase.jl

Julia Bindings for Atomic Simulation Environment

ASE.jl

Julia Bindings for the Atomic Simulation Environment (ASE)

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