===============
ASE integration
===============


Turn an ASE ``Atoms`` into labels. The engine repository does not
install Python. The full howto is
`pydseams ASE <https://d-seams.github.io/PydSEAMSlib/>`_.

.. code:: bash

    pip install 'pydseams[ase]'

.. code:: python

    import ase.io
    import pydseams as ds

    atoms = ase.io.read("input/traj/exampleTraj.lammpstrj", format="lammps-dump-text")
    frame = ds.from_ase(atoms)
    print(frame.chill_plus())
    labelled = frame.to_ase()

``from_ase`` needs an orthorhombic cell. The analysed species is oxygen
by default (``select="O"``). ``bonded`` is ``auto``, ``hbond``, or ``cutoff``.
``to_ase`` writes ``arrays['ice_type']`` after CHILL, and ``hc`` / ``ddc``
after ``cages()``. Optional extra ``pydseams[solvis]`` builds a solvis
``System`` (``frame.to_solvis()``).