type ASEAtoms <: AbstractAtoms

Julia wrapper for the ASE Atoms class.

### Constructors:

ASEAtoms(po::PyObject)         # from a given ASE object
ASEAtoms(s::AbstractString)    # e.g., "Si2" for a Si cluster containing 2 atoms
ASEAtoms(at::Atoms)            # from a JuLIP Atoms object

Concrete subtype of ASECalculator for classical potentials

abstract type for all calculators that interface to ASE

• extend!(at::ASEAtoms, atadd::ASEAtoms)::ASEAtoms
• extend!(at::ASEAtoms, S::AbstractString, x::JVecF)::ASEAtoms

add atadd atoms to at and returns at; only at is modified.

A short variant is

#  extend!(at, (s, x))  <<<< deprecated
extend!(at, s, x)

where s is a string, x::JVecF a position

convert to momenta, then set the momenta array

get the velocities array (convert from momenta)

• write_xyz(filename, at, mode=:write) : write atoms object to filename
• write_xyz(filehandle, at) : write atoms object as xyz file
• write_xyz(filename, ats::Vector{ASEAtoms}, mode=:write) : write a time series to a file
• write_xyz(filename, at, x::Vector{Dofs}, mode=:write) : write a time series to a file

to append to an existing file, use :append or "a" instead of :write.

return vector of atomic numbers

return vector of chemical symbols as strings

get Vector of atom masses

get the momenta array

set the momenta array

set the chemical symbols

set atom mass array as Vector{Float64}