jarvis.io.vasp.inputs
=====================

.. py:module:: jarvis.io.vasp.inputs

.. autoapi-nested-parse::

   Modules handling input files for VASP calculations.



Classes
-------

.. autoapisummary::

   jarvis.io.vasp.inputs.Poscar
   jarvis.io.vasp.inputs.Incar
   jarvis.io.vasp.inputs.IndividualPotcarData
   jarvis.io.vasp.inputs.Potcar
   jarvis.io.vasp.inputs.Kpoints


Functions
---------

.. autoapisummary::

   jarvis.io.vasp.inputs.find_ldau_magmom
   jarvis.io.vasp.inputs.get_nelect
   jarvis.io.vasp.inputs.add_ldau_incar


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

.. py:class:: Poscar(atoms, comment='System')

   Bases: :py:obj:`object`


   Class defining Poscar object.

   Constructued from the Atoms object.

   Args:
       atoms : Atoms object

       comment : Header of Poscar file


   .. py:attribute:: atoms


   .. py:attribute:: comment
      :value: 'System'



   .. py:method:: from_file(filename='POSCAR')
      :staticmethod:


      Read simple POSCAR file from the path.



   .. py:method:: to_dict()

      Convert Poscar object to a dictionary.



   .. py:method:: from_dict(d={})
      :classmethod:


      Construct Poscar object from a dictionary.



   .. py:method:: to_string(write_props=False)

      Make the Poscar object to a string.



   .. py:method:: write_file(filename)

      Write the Poscar object to a file.



   .. py:method:: from_string(lines)
      :staticmethod:


      Read Poscar from strings, useful in reading files/streams.



   .. py:method:: __repr__()

      Represent the Poscar class.



.. py:class:: Incar(tags={})

   Bases: :py:obj:`object`


   Make VASP INCAR files as python dictionary of keys and values.


   .. py:attribute:: _tags


   .. py:method:: from_file(filename='INCAR')
      :staticmethod:


      Read INCAR file.



   .. py:method:: update(d={})

      Provide the new tags as a dictionary to update Incar object.



   .. py:method:: to_dict()

      Convert into dictionary.



   .. py:method:: from_dict(data={})
      :classmethod:


      Construct from dictionary.



   .. py:method:: from_string(lines)
      :staticmethod:


      Construct from string.



   .. py:method:: __repr__()

      Representation of the class.



   .. py:method:: write_file(filename)

      Write Incar to a file.



.. py:class:: IndividualPotcarData(data={})

   Bases: :py:obj:`object`


   Class for individual POTCAR file handling.


   .. py:attribute:: _data


   .. py:method:: from_string()

      Generate some of the contents in the POTCAR.



   .. py:method:: from_file()

      Read from file.



   .. py:method:: __repr__()

      Reprent the class.



.. py:class:: Potcar(elements=[], pot_type='POT_GGA_PAW_PBE', pot_json_path='', potcar_strings=[])

   Bases: :py:obj:`object`


   Construct muti-atoms Postcar.


   .. py:attribute:: _elements
      :value: []



   .. py:attribute:: _pot_type
      :value: 'POT_GGA_PAW_PBE'



   .. py:attribute:: _potcar_strings
      :value: []



   .. py:attribute:: _pot_json_path
      :value: ''



   .. py:method:: from_atoms(atoms=None, pot_type=None)
      :staticmethod:


      Obtain POTCAR for atoms object.



   .. py:method:: from_dict(d={})
      :classmethod:


      Build class from a dictionary.



   .. py:method:: to_dict()

      Convert to a dictionary.



   .. py:method:: catenate_potcar_files(destination_filename='POTCAR', filenames=[])

      Catenate potcars of sifferent elements.



   .. py:method:: list_potcar_files()

      List POTCAR files.



   .. py:method:: write_file(filename='POTCAR')

      Write POTCAR file.



   .. py:method:: __repr__()

      Represent Potcar.



.. py:class:: Kpoints(filename='')

   Bases: :py:obj:`object`


   Make VASP KPOINTS as object.


   .. py:attribute:: filename
      :value: ''



   .. py:method:: read(lines)
      :classmethod:


      Read from an open file.



   .. py:method:: get_mesh_kp()

      Read Kpoints as grid.



   .. py:method:: get_ibz_kp()

      Read the Kpoints in the line-mode.



.. py:function:: find_ldau_magmom(atoms='', default_magmom=True, U=3.0, mag=5.0, amix=0.2, bmix=1e-05, amixmag=0.8, bmixmag=1e-05, lsorbit=False)

   Get necessary INCAR tags for DFT+U calculations.


.. py:function:: get_nelect(atoms=None, default_pot=None)

   Get number of electrons fro default POTCAR settings.


.. py:function:: add_ldau_incar(use_incar_dict={}, atoms=None, Uval=2, lsorbit=False, default_magmom=True)

   Add LDAU in incase, especially made for spillage calcs.