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

.. py:module:: aiida_vasp.workchains.neb

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

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

Classes
~~~~~~~

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

   * - :py:obj:`VaspNEBWorkChain <aiida_vasp.workchains.neb.VaspNEBWorkChain>`
     - .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain
          :summary:

Functions
~~~~~~~~~

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

   * - :py:obj:`get_ldau_keys <aiida_vasp.workchains.neb.get_ldau_keys>`
     - .. autodoc2-docstring:: aiida_vasp.workchains.neb.get_ldau_keys
          :summary:

Data
~~~~

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

   * - :py:obj:`VTST_ADDITIONAL_TAGS <aiida_vasp.workchains.neb.VTST_ADDITIONAL_TAGS>`
     - .. autodoc2-docstring:: aiida_vasp.workchains.neb.VTST_ADDITIONAL_TAGS
          :summary:
   * - :py:obj:`FELEMS <aiida_vasp.workchains.neb.FELEMS>`
     - .. autodoc2-docstring:: aiida_vasp.workchains.neb.FELEMS
          :summary:

API
~~~

.. py:data:: VTST_ADDITIONAL_TAGS
   :canonical: aiida_vasp.workchains.neb.VTST_ADDITIONAL_TAGS
   :value: None

   .. autodoc2-docstring:: aiida_vasp.workchains.neb.VTST_ADDITIONAL_TAGS

.. py:class:: VaspNEBWorkChain(*args, **kwargs)
   :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain

   Bases: :py:obj:`aiida.engine.processes.workchains.restart.BaseRestartWorkChain`

   .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain.__init__

   .. py:attribute:: _verbose
      :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain._verbose
      :value: False

      .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain._verbose

   .. py:attribute:: _process_class
      :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain._process_class
      :value: 'CalculationFactory(...)'

      .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain._process_class

   .. py:attribute:: _norm_disp_threshold
      :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain._norm_disp_threshold
      :value: 4.0

      .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain._norm_disp_threshold

   .. py:method:: define(spec)
      :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain.define
      :classmethod:

   .. py:method:: setup()
      :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain.setup

   .. py:method:: handle_unconverged(node)
      :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain.handle_unconverged

      .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain.handle_unconverged

   .. py:method:: handle_unfinished(node)
      :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain.handle_unfinished

      .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain.handle_unfinished

   .. py:method:: _attach_output_structure(node)
      :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain._attach_output_structure

      .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain._attach_output_structure

   .. py:method:: _check_neb_inputs()
      :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain._check_neb_inputs

      .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain._check_neb_inputs

   .. py:method:: _setup_vasp_inputs()
      :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain._setup_vasp_inputs

      .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain._setup_vasp_inputs

   .. py:method:: results()
      :canonical: aiida_vasp.workchains.neb.VaspNEBWorkChain.results

      .. autodoc2-docstring:: aiida_vasp.workchains.neb.VaspNEBWorkChain.results

.. py:data:: FELEMS
   :canonical: aiida_vasp.workchains.neb.FELEMS
   :value: ['La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Ac', 'Th...

   .. autodoc2-docstring:: aiida_vasp.workchains.neb.FELEMS

.. py:function:: get_ldau_keys(structure, mapping, utype=2, jmapping=None, felec=False)
   :canonical: aiida_vasp.workchains.neb.get_ldau_keys

   .. autodoc2-docstring:: aiida_vasp.workchains.neb.get_ldau_keys