:py:mod:`aiida_vasp.protocols.pmg`
==================================

.. py:module:: aiida_vasp.protocols.pmg

.. autodoc2-docstring:: aiida_vasp.protocols.pmg
   :allowtitles:

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

Classes
~~~~~~~

.. list-table::
   :class: autosummary longtable
   :align: left

   * - :py:obj:`PymatgenInputAdaptor <aiida_vasp.protocols.pmg.PymatgenInputAdaptor>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor
          :summary:

Functions
~~~~~~~~~

.. list-table::
   :class: autosummary longtable
   :align: left

   * - :py:obj:`pmg_kpoints2kpointsdata <aiida_vasp.protocols.pmg.pmg_kpoints2kpointsdata>`
     - .. autodoc2-docstring:: aiida_vasp.protocols.pmg.pmg_kpoints2kpointsdata
          :summary:

API
~~~

.. py:class:: PymatgenInputAdaptor(set_name: str, incar_overrides: typing.Optional[typing.Dict] = None, verbose: typing.Optional[bool] = None, pmg_kwargs: typing.Optional[typing.Dict] = None)
   :canonical: aiida_vasp.protocols.pmg.PymatgenInputAdaptor

   .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.__init__

   .. py:attribute:: KNOWN_SETS
      :canonical: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.KNOWN_SETS
      :value: ('MPRelaxSet', 'MITRelaxSet', 'MPScanRelaxSet', 'MP24RelaxSet', 'MPMetalRelaxSet', 'MPHSERelaxSet', ...

      .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.KNOWN_SETS

   .. py:method:: _load_data() -> None
      :canonical: aiida_vasp.protocols.pmg.PymatgenInputAdaptor._load_data

      .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor._load_data

   .. py:method:: get_incar_dict(structure: aiida.orm.StructureData, raw_python: bool = True) -> typing.Union[typing.Dict, aiida.orm.Dict]
      :canonical: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_incar_dict

      .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_incar_dict

   .. py:method:: get_potential_mapping(structure: aiida.orm.StructureData) -> typing.Dict[str, str]
      :canonical: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_potential_mapping

      .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_potential_mapping

   .. py:method:: get_potential_family() -> str
      :canonical: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_potential_family

      .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_potential_family

   .. py:method:: get_potentials(structure)
      :canonical: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_potentials

      .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_potentials

   .. py:method:: get_kpoints(structure: aiida.orm.StructureData) -> typing.Optional[aiida.orm.KpointsData]
      :canonical: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_kpoints

      .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_kpoints

   .. py:method:: get_kpoints_spacing(structure: aiida.orm.StructureData) -> typing.Optional[float]
      :canonical: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_kpoints_spacing

      .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_kpoints_spacing

   .. py:method:: get_inputs(structure: aiida.orm.StructureData, is_workchain=True, overrides=None)
      :canonical: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_inputs

      .. autodoc2-docstring:: aiida_vasp.protocols.pmg.PymatgenInputAdaptor.get_inputs

.. py:function:: pmg_kpoints2kpointsdata(pmg_kpoints, structure: aiida.orm.StructureData) -> aiida.orm.KpointsData
   :canonical: aiida_vasp.protocols.pmg.pmg_kpoints2kpointsdata

   .. autodoc2-docstring:: aiida_vasp.protocols.pmg.pmg_kpoints2kpointsdata