httk.atomistic.integrations.vasp.structure
==========================================

.. py:module:: httk.atomistic.integrations.vasp.structure

.. autoapi-nested-parse::

   Lazy VASP POSCAR structures backed by neutral httk payloads.



Classes
-------

.. autoapisummary::

   httk.atomistic.integrations.vasp.structure.VASPStructure


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

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

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


   Load a VASP POSCAR structure lazily.

   This backend is explicitly constructed because a generic structure source should not
   silently claim every POSCAR path.

   It is not registered in ``backend_classes``. Constructing it from a view whose
   unwrapped value is already a ``VASPStructure`` returns that backend by identity.
   The payload's ``raw`` channel preserves the source representation for byte-exact
   saving.

   :param obj: A POSCAR path, neutral payload, or serializer-supported source.
   :param \**hints: Backend-selection hints.


   .. py:attribute:: kind
      :type:  ClassVar[str]
      :value: 'vasp'



   .. py:property:: payload
      :type: collections.abc.Mapping[str, Any]


      Return the original, loaded, or synthesized neutral POSCAR payload.


   .. py:property:: comment
      :type: Any


      Return the POSCAR comment, if present.


   .. py:property:: selective_dynamics
      :type: Any


      Return selective-dynamics flags, if present.


   .. py:method:: resolve()

      Build and memoize the canonical structure from the POSCAR payload.

      :return: The resolved unit-cell structure.



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


      Return the resolved cell.


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


      Return the resolved reduced coordinates.


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


      Return the resolved distinct species.


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


      Return the resolved species name at each site.


   .. py:property:: site_moments
      :type: httk.atomistic.models.moments.backend.SiteMomentsBackend | None


      Return resolved site moments, or ``None``.


   .. py:property:: charge
      :type: Any


      Return the resolved structure charge, if present.


   .. py:method:: unwrap()

      Return the original POSCAR source.