httk.atomistic.models.species.plain
===================================

.. py:module:: httk.atomistic.models.species.plain

.. autoapi-nested-parse::

   Backend wrapping a validated OPTIMADE species dict.



Classes
-------

.. autoapisummary::

   httk.atomistic.models.species.plain.PlainSpecies


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

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

   Bases: :py:obj:`httk.atomistic.models.species.backend.SpeciesBackend`


   Backend for a species backed by an OPTIMADE species dict.

   The native representation is a mapping with the OPTIMADE ``species`` fields; the
   required ``name``/``chemical_symbols``/``concentration`` are validated conservatively
   on construction. The accessors read the corresponding fields (optional fields absent
   from the dict read as ``None``), and ``unwrap`` returns the original dict.

   :param obj: The species mapping.
   :param \**hints: Backend-selection hints.


   .. py:property:: name
      :type: str


      Return the species name.

      :return: The species name.


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


      Return the constituent symbols.

      :return: The chemical symbols in constituent order.


   .. py:property:: concentration
      :type: tuple[fractions.Fraction, Ellipsis]


      Return the constituent concentrations.

      :return: The concentrations in constituent order.


   .. py:property:: concentration_precision
      :type: tuple[fractions.Fraction | None, Ellipsis] | None


      Return the concentration precision metadata.

      :return: Per-constituent precision, or ``None`` when unavailable.


   .. py:property:: mass
      :type: tuple[float, Ellipsis] | None


      Return the constituent masses, if stated.

      :return: The masses, or ``None`` when unstated.


   .. py:property:: attached
      :type: tuple[str, Ellipsis] | None


      Return the attached constituent symbols, if stated.

      :return: The attached symbols, or ``None`` when unstated.


   .. py:property:: nattached
      :type: tuple[int, Ellipsis] | None


      Return the attached counts, if stated.

      :return: The attached counts, or ``None`` when unstated.


   .. py:property:: original_name
      :type: str | None


      Return the original source name, if stated.

      :return: The original name, or ``None`` when unstated.


   .. py:property:: charges
      :type: tuple[fractions.Fraction | None, Ellipsis] | None


      Return the constituent charges, if stated.

      :return: The charges, or ``None`` when unstated.


   .. py:property:: spins
      :type: tuple[fractions.Fraction | None, Ellipsis] | None


      Return the constituent spins, if stated.

      :return: The spins, or ``None`` when unstated.


   .. py:property:: labels
      :type: tuple[str | None, Ellipsis] | None


      Return the constituent labels, if stated.

      :return: The labels, or ``None`` when unstated.


   .. py:method:: unwrap()

      Return the original species mapping.

      :return: The raw mapping.