httk.atomistic.compat
=====================

.. py:module:: httk.atomistic.compat

.. autoapi-nested-parse::

   ASE interoperability for the :mod:`httk.atomistic` structure family.

   The protocol deliberately describes only the four ASE ``Atoms`` methods needed for
   conversion. ASE is optional: duck-typed objects can be converted without installing
   ASE, while :class:`~httk.atomistic.ase_atoms_view.ASEAtomsView` is available only when
   ASE itself is installed.



Classes
-------

.. autoapisummary::

   httk.atomistic.compat.ASEAtomsProtocol
   httk.atomistic.compat.ASEAtomsBackend


Module Contents
---------------

.. py:class:: ASEAtomsProtocol

   Bases: :py:obj:`Protocol`


   The minimal method surface needed to treat an object as ASE ``Atoms``.

   This is a runtime-checkable, duck-typed protocol. ASE is not required: any object
   providing these four methods qualifies for :class:`ASEAtomsBackend`.


   .. py:method:: get_cell() -> Any

      Return the cell vectors as rows.



   .. py:method:: get_scaled_positions() -> Any

      Return the reduced positions.



   .. py:method:: get_atomic_numbers() -> Any

      Return one atomic number per site.



   .. py:method:: get_pbc() -> Any

      Return one periodicity flag per cell row.



.. py:class:: ASEAtomsBackend(obj: ASEAtomsProtocol, **hints: Any)

   Bases: :py:obj:`httk.atomistic.structure_backend.StructureBackend`


   Backend for ASE ``Atoms`` and compatible duck-typed objects.

   Conversion is eager because reading the four methods and normalizing their values is
   real work. The original object remains available through :meth:`unwrap`.


   .. py:property:: cell
      :type: httk.atomistic.cell.Cell


      The exact cell converted from the native cell rows.


   .. py:property:: sites
      :type: httk.atomistic.sites.Sites


      The exact reduced coordinates converted from the native positions.


   .. py:property:: species
      :type: tuple[httk.atomistic.species.Species, Ellipsis]


      The distinct single-element species in first-appearance order.


   .. py:property:: species_at_sites
      :type: tuple[str, Ellipsis]


      The species name occupying each site.


   .. py:method:: unwrap() -> Any

      Return the original Atoms-like object.