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

.. py:module:: aiida_vasp.calcs.neb

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

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

Classes
~~~~~~~

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

   * - :py:obj:`VaspNEBCalculation <aiida_vasp.calcs.neb.VaspNEBCalculation>`
     - .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation
          :summary:

Functions
~~~~~~~~~

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

   * - :py:obj:`image_folder_paths <aiida_vasp.calcs.neb.image_folder_paths>`
     - .. autodoc2-docstring:: aiida_vasp.calcs.neb.image_folder_paths
          :summary:
   * - :py:obj:`ensure_structure_data <aiida_vasp.calcs.neb.ensure_structure_data>`
     - .. autodoc2-docstring:: aiida_vasp.calcs.neb.ensure_structure_data
          :summary:

API
~~~

.. py:class:: VaspNEBCalculation(*args, **kwargs)
   :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation

   Bases: :py:obj:`aiida_vasp.calcs.vasp.VaspCalculation`

   .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation.__init__

   .. py:attribute:: _VASP_OUTPUT
      :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation._VASP_OUTPUT
      :value: 'stdout'

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation._VASP_OUTPUT

   .. py:attribute:: _ALWAYS_RETRIEVE_LIST
      :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation._ALWAYS_RETRIEVE_LIST
      :value: None

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation._ALWAYS_RETRIEVE_LIST

   .. py:attribute:: _PER_IMAGE_ALWAYS_RETRIEVE_LIST
      :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation._PER_IMAGE_ALWAYS_RETRIEVE_LIST
      :value: None

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation._PER_IMAGE_ALWAYS_RETRIEVE_LIST

   .. py:attribute:: _query_type_string
      :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation._query_type_string
      :value: 'vasp.neb'

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation._query_type_string

   .. py:attribute:: _plugin_type_string
      :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation._plugin_type_string
      :value: 'vasp.neb'

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation._plugin_type_string

   .. py:attribute:: _default_parser
      :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation._default_parser
      :value: 'vasp.neb'

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation._default_parser

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

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

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation.prepare_for_submission

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

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation.write_additional

   .. py:method:: _structure() -> aiida.orm.StructureData
      :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation._structure

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation._structure

   .. py:method:: remote_copy_restart_folder() -> list[tuple[str, str, str]]
      :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation.remote_copy_restart_folder

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation.remote_copy_restart_folder

   .. py:method:: write_neb_poscar(structure: aiida.orm.StructureData | aiida.orm.CifData, dst: str, positions_dof: list | None = None) -> None
      :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation.write_neb_poscar

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation.write_neb_poscar

   .. py:method:: verify_inputs() -> None
      :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation.verify_inputs

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation.verify_inputs

   .. py:method:: write_incar(dst: str, validate_tags: bool = False) -> None
      :canonical: aiida_vasp.calcs.neb.VaspNEBCalculation.write_incar

      .. autodoc2-docstring:: aiida_vasp.calcs.neb.VaspNEBCalculation.write_incar

.. py:function:: image_folder_paths(image_folders: list[str], retrieve_names: list[str]) -> list[list[str | int]]
   :canonical: aiida_vasp.calcs.neb.image_folder_paths

   .. autodoc2-docstring:: aiida_vasp.calcs.neb.image_folder_paths

.. py:function:: ensure_structure_data(structure: aiida.orm.StructureData | aiida.orm.CifData) -> aiida.orm.StructureData
   :canonical: aiida_vasp.calcs.neb.ensure_structure_data

   .. autodoc2-docstring:: aiida_vasp.calcs.neb.ensure_structure_data