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
  • 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


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.