jarvis.io.lammps.inputs
=======================

.. py:module:: jarvis.io.lammps.inputs

.. autoapi-nested-parse::

   Module for writing LAMMPS input files.



Classes
-------

.. autoapisummary::

   jarvis.io.lammps.inputs.LammpsData
   jarvis.io.lammps.inputs.LammpsInput


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

.. py:class:: LammpsData(lammps_box=[], species=[], charges=[], cart_coords=[], element_order=[])

   Bases: :py:obj:`object`


   Construct Lammps data file.


   .. py:attribute:: _lammps_box
      :value: []



   .. py:attribute:: _species
      :value: []



   .. py:attribute:: _charges
      :value: []



   .. py:attribute:: _cart_coords
      :value: []



   .. py:attribute:: _element_order
      :value: []



   .. py:method:: lammps_to_atoms()

      Convert Lammps data to Atoms object.



   .. py:method:: atoms_to_lammps(atoms, origin=(0, 0, 0))

      Convert Atoms object to Lammps data.



   .. py:method:: read_data(filename='lammps.data', element_order=[], potential_file='pot.mod', verbose=False, has_charges=True)

      Read Lammps data file.



   .. py:method:: write_file(filename='lammps.data')

      Write Lammps data input file.



   .. py:method:: to_dict()

      Convert the infor to a dictionary.



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


      Construct from a dictionary.



   .. py:method:: __repr__(indent=4)

      Print method.



.. py:class:: LammpsInput(LammpsDataObj=None, pbc=['p', 'p', 'p'])

   Bases: :py:obj:`object`


   Construct LAMMPS input.


   .. py:attribute:: LammpsDataObj
      :value: None



   .. py:attribute:: pbc
      :value: ['p', 'p', 'p']



   .. py:method:: to_dict()

      Convert to a dictionary.



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


      Costruct class from a dictionary.



   .. py:method:: write_lammps_in(lammps_in='init.mod', lammps_in1='potential.mod', lammps_in2='in.main', lammps_trj=None, lammps_data=None, parameters={})

      Write lammps input file.

      From ase with custom modifications
      LAMMPS input is devided into three parts

      Args:
          lammps_in: generally"init.mod",
          with unit and conversion factor information

          lammps_in1: generally "potential.mod",
          with force-field/potential style and
          element type information

          lammps_in2: generally "in.elastic",
          a generic main input file to be fed
          in LAMMPS usin lmp_*<...,parameters['exec']

          parameters: input parameters