jarvis.io.lammps.outputs
========================

.. py:module:: jarvis.io.lammps.outputs

.. autoapi-nested-parse::

   Function to analze LAMMPS output.



Functions
---------

.. autoapisummary::

   jarvis.io.lammps.outputs.parse_potential_mod
   jarvis.io.lammps.outputs.read_data
   jarvis.io.lammps.outputs.parse_log
   jarvis.io.lammps.outputs.get_chem_pot
   jarvis.io.lammps.outputs.parse_folder
   jarvis.io.lammps.outputs.parse_material_calculation_folder
   jarvis.io.lammps.outputs.parse_full_ff_folder
   jarvis.io.lammps.outputs.analyze_log
   jarvis.io.lammps.outputs.read_dump


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

.. py:function:: parse_potential_mod(mod='potential.mod')

   Parse potentials.mod input file.


.. py:function:: read_data(data=None, ff=None, element_order=[], has_charges=True)

   Read LAMMPS data file.

   Args:
       data: data file path

       ff: potential.mod/potential information file path

   Returns:
         Atoms object


.. py:function:: parse_log(log='log.lammps')

   Analyzes log.lammps file.

   Please note, the output format heavily depends on the input file
   A generic input is taken here.
   Args:
       log: path to log.lammps file

   Returns:
         en: energy/atom

         press: pressure

         toten: total energy

         cij: elastic constants


.. py:function:: get_chem_pot(all_json_data={})

   Get minumum energy for each elemental specie.


.. py:function:: parse_folder(path='bulk@mp-1487_fold/bulk@mp-1487', atoms_to_dict=False)

   Parse individual LAMMPS run.


.. py:function:: parse_material_calculation_folder(path='bulk@mp-1487_fold', jid='x', atoms_to_dict=False)

   Parse individual LAMMPS material run.

   with optimization, vacancy, phonon, surface etc.


.. py:function:: parse_full_ff_folder(path='Mishin-Ni-Al-2009.eam.alloy_nist')

   Parse complete FF calculation folder.


.. py:function:: analyze_log(log='log.lammps')

   Analyzes log.lammps file.

   Please note, the output format heavily depends on the input file
   A generic input is taken here.
   Args:
       log: path to log.lammps file
   Returns:
         en: energy/atom
         press: pressure
         toten: total energy
         cij: elastic constants


.. py:function:: read_dump(data=None)

   Read LAMMPS dump file.