jarvis.analysis.thermodynamics.energetics
=========================================

.. py:module:: jarvis.analysis.thermodynamics.energetics

.. autoapi-nested-parse::

   Get formation energy, convex hull etc..



Classes
-------

.. autoapisummary::

   jarvis.analysis.thermodynamics.energetics.PhaseDiagram


Functions
---------

.. autoapisummary::

   jarvis.analysis.thermodynamics.energetics.get_optb88vdw_energy
   jarvis.analysis.thermodynamics.energetics.get_unary_qe_tb_energy
   jarvis.analysis.thermodynamics.energetics.isfloat
   jarvis.analysis.thermodynamics.energetics.unary_energy
   jarvis.analysis.thermodynamics.energetics.form_enp
   jarvis.analysis.thermodynamics.energetics.get_twod_defect_energy
   jarvis.analysis.thermodynamics.energetics.jid_hull
   jarvis.analysis.thermodynamics.energetics.formula_hull


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

.. py:function:: get_optb88vdw_energy()

   Get OptB88vdW energy per atoms for elements.


.. py:function:: get_unary_qe_tb_energy()

   Get elemental chemical potential for GBRV tight-binding project.


.. py:function:: isfloat(value)

   Check if a number is float.

   TODO: replace with isinstance.


.. py:function:: unary_energy(el='Na', chem_pots=None)

   Provide energy per atoms of an element.


.. py:function:: form_enp(atoms=None, total_energy=None, chem_pots=None)

   Calculate formation energy given the total energy and the atoms object.

   Currently for OptB88vdW functional based chemical potential implemented
   but can be generalized by changing unary_energy.


.. py:function:: get_twod_defect_energy(vrun='', jid='', atom='')

   Get mono 2D defect formation energy with OptB88vdW data.


.. py:class:: PhaseDiagram(entries, verbose=False, only_plot_stable=False, only_label_stable=False)

   Module for phase diagram.


   .. py:attribute:: species


   .. py:attribute:: entries


   .. py:attribute:: entries_dict
      :value: []



   .. py:attribute:: verbose
      :value: False



   .. py:attribute:: only_plot_stable
      :value: False



   .. py:attribute:: only_label_stable
      :value: False



   .. py:attribute:: symbols


   .. py:attribute:: points


   .. py:method:: energy_above_hull(entry=[])

      Find energy above hull.



   .. py:method:: get_ehull_all()

      Find energy above hull for all entries.



   .. py:method:: plot(ax=None, dims=None, show=False)

      Make 2-d or 3-d plot of datapoints and convex hull.

      Default is 2-d for 2- and 3-component diagrams and 3-d for a
      4-component diagram.



   .. py:method:: plot2d2(ax=None)

      Get 2D plot.



   .. py:method:: plot2d3(ax=None)

      Get 2D plot for ternaries.



   .. py:method:: plot3d3(ax)

      Get 3D plot for ternaries.



   .. py:method:: plot3d4(ax)

      Get 3D plot for quaternaries.



.. py:function:: jid_hull(jid='', dataset=[])

   Get ehull for a jid and a dataset e.g. dft_3d.


.. py:function:: formula_hull(formula_energy_id=[], dataset=[])

   Get ehull for a formula_energy_id pair and a dataset e.g. dft_3d.