:py:mod:`aiida_vasp.calcs.vasp`
===============================

.. py:module:: aiida_vasp.calcs.vasp

.. autodoc2-docstring:: aiida_vasp.calcs.vasp
   :allowtitles:

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

Classes
~~~~~~~

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

   * - :py:obj:`VaspCalculation <aiida_vasp.calcs.vasp.VaspCalculation>`
     - .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation
          :summary:

Functions
~~~~~~~~~

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

   * - :py:obj:`ordered_unique_list <aiida_vasp.calcs.vasp.ordered_unique_list>`
     - .. autodoc2-docstring:: aiida_vasp.calcs.vasp.ordered_unique_list
          :summary:
   * - :py:obj:`ordered_unique_symbols <aiida_vasp.calcs.vasp.ordered_unique_symbols>`
     - .. autodoc2-docstring:: aiida_vasp.calcs.vasp.ordered_unique_symbols
          :summary:

API
~~~

.. py:class:: VaspCalculation(*args, **kwargs)
   :canonical: aiida_vasp.calcs.vasp.VaspCalculation

   Bases: :py:obj:`aiida_vasp.calcs.base.VaspCalcBase`

   .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation.__init__

   .. py:attribute:: _VASP_OUTPUT
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation._VASP_OUTPUT
      :value: 'vasp_output'

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation._VASP_OUTPUT

   .. py:attribute:: _ALWAYS_RETRIEVE_LIST
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation._ALWAYS_RETRIEVE_LIST
      :value: None

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation._ALWAYS_RETRIEVE_LIST

   .. py:attribute:: _query_type_string
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation._query_type_string
      :value: 'vasp.vasp'

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation._query_type_string

   .. py:attribute:: _plugin_type_string
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation._plugin_type_string
      :value: 'vasp.vasp'

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation._plugin_type_string

   .. py:method:: define(spec: typing.Any) -> None
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation.define
      :classmethod:

   .. py:method:: prepare_for_submission(folder: aiida.common.folders.Folder) -> aiida.common.CalcInfo
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation.prepare_for_submission

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation.prepare_for_submission

   .. py:method:: verify_inputs() -> None
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation.verify_inputs

   .. py:property:: _parameters
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation._parameters
      :type: dict[str, typing.Any]

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation._parameters

   .. py:method:: _need_kp() -> bool
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation._need_kp

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation._need_kp

   .. py:method:: _need_chgcar() -> bool
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation._need_chgcar

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation._need_chgcar

   .. py:method:: _need_wavecar() -> bool
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation._need_wavecar

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation._need_wavecar

   .. py:method:: _structure() -> aiida.orm.StructureData
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation._structure

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation._structure

   .. py:method:: write_additional(folder: aiida.common.folders.Folder, calcinfo: aiida.common.CalcInfo) -> None
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation.write_additional

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation.write_additional

   .. py:method:: write_incar(dst: str, validate_tags: bool = True) -> None
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation.write_incar

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation.write_incar

   .. py:method:: write_poscar(dst: str) -> None
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation.write_poscar

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation.write_poscar

   .. py:method:: write_potcar(dst: str) -> None
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation.write_potcar

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation.write_potcar

   .. py:method:: write_kpoints(dst: str) -> None
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation.write_kpoints

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation.write_kpoints

   .. py:method:: write_chgcar(dst: str, calcinfo: aiida.common.CalcInfo) -> None
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation.write_chgcar

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation.write_chgcar

   .. py:method:: write_wavecar(dst: str, calcinfo: aiida.common.CalcInfo) -> None
      :canonical: aiida_vasp.calcs.vasp.VaspCalculation.write_wavecar

      .. autodoc2-docstring:: aiida_vasp.calcs.vasp.VaspCalculation.write_wavecar

.. py:function:: ordered_unique_list(in_list: list) -> list
   :canonical: aiida_vasp.calcs.vasp.ordered_unique_list

   .. autodoc2-docstring:: aiida_vasp.calcs.vasp.ordered_unique_list

.. py:function:: ordered_unique_symbols(structure: aiida.orm.StructureData) -> list[str]
   :canonical: aiida_vasp.calcs.vasp.ordered_unique_symbols

   .. autodoc2-docstring:: aiida_vasp.calcs.vasp.ordered_unique_symbols