API reference

ASEconvert.ase — Constant

Global constant representing the ase python module available from Julia.

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ASEconvert.ASEcalculator — Type
ASEcalculator

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

Example

using ASEconvert
using AtomsBuilder
using AtomsCalculators
using PythonCall

ase_emt = pyimport("ase.calculators.emt")
calc_emt = ASEcalculator(ase_emt.EMT())

system = bulk(:Cu) * (4, 3, 2)
AtomsCalculators.potential_energy(system, calc_emt)
AtomsCalculators.forces(system, calc_emt)
AtomsCalculators.virial(system, calc_emt)
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ASEconvert.convert_ase — Method
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.

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