httk.atomistic.integrations.ase
===============================

.. py:module:: httk.atomistic.integrations.ase

.. autoapi-nested-parse::

   Expose optional ASE structure integrations.



Submodules
----------

.. toctree::
   :maxdepth: 1

   /reference/autoapi/httk/atomistic/integrations/ase/models/index
   /reference/autoapi/httk/atomistic/integrations/ase/view/index


Classes
-------

.. autoapisummary::

   httk.atomistic.integrations.ase.ASEAtoms
   httk.atomistic.integrations.ase.ASEAtomsProtocol


Package Contents
----------------

.. py:class:: ASEAtoms(obj, **hints)

   Bases: :py:obj:`httk.atomistic.models.structure.backend.StructureBackend`


   Import 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`.

   Initial magnetic moments become site moments and nonzero initial charges become
   charged single-element species. All-zero ASE defaults remain unstated.

   :param obj: An ASE ``Atoms`` object or compatible duck-typed object.
   :param \**hints: Backend-selection hints.


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


      Return the exact cell converted from native cell rows.


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


      Return the exact reduced coordinates converted from native positions.


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


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


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


      Return the species name occupying each site.


   .. py:property:: site_moments
      :type: Any


      Return per-site moments, or ``None`` for absent and all-zero ASE defaults.


   .. py:method:: unwrap()

      Return the original ``Atoms``-like object.



.. py:class:: ASEAtomsProtocol

   Bases: :py:obj:`Protocol`


   Describe the minimal method surface needed to read ASE ``Atoms``.

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


   .. py:method:: get_cell()

      Return the cell vectors as rows.

      :return: The native cell rows.



   .. py:method:: get_scaled_positions()

      Return the reduced positions.

      :return: One reduced coordinate row per site.



   .. py:method:: get_atomic_numbers()

      Return one atomic number per site.

      :return: The atomic numbers.



   .. py:method:: get_pbc()

      Return one periodicity flag per cell row.

      :return: The periodicity flags.