Global constant representing the ase python module available from Julia.

ASEcalculator

This structure wraps python ASE calculator to AtomsCalculators interface compatible structure.

Example

using AtomsCalculators
using ASEconvert
using PythonCall

potential = "path to eam potential file"
EAM = pyimport("ase.calculators.eam")
eam_cal = ASEconvert.ASEcalculator(EAM.EAM(potential))

atoms_ase = ase.build.bulk("Ni") * pytuple((4, 3, 2))
atoms_ab = pyconvert(AbstractSystem, atoms_ase)

AtomsCalculators.potential_energy(atoms_ab, eam_cal)
AtomsCalculators.forces(atoms_ab, eam_cal)

convert_ase(system::AbstractSystem)

Convert a passed system (which satisfies the AtomsBase.AbstractSystem interface) to an ase.Atoms datastructure. Conversions to other ASE objects from equivalent Julia objects may be added as additional methods in the future.