jarvis.tasks.nexus.qmc
======================

.. py:module:: jarvis.tasks.nexus.qmc

.. autoapi-nested-parse::

   Module for running QMCPack.



Attributes
----------

.. autoapisummary::

   jarvis.tasks.nexus.qmc.jid


Functions
---------

.. autoapisummary::

   jarvis.tasks.nexus.qmc.get_energy_nexus


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

.. py:function:: get_energy_nexus(atoms=None, poscar_path=None, length=10, ecut=40, temp_filename='POSCAR-temp.vasp', qe_presub='module load qe/7.0.pw2qmcpack', qmcpack_presub='module load qmcpack/3.14.0', nodes=2, cores=16, threads=1, app='pw.x', net_spin=0, path='scf', machine='dobby', pseudo_path='/rk2/knc6/QMC/pseudopotentials', results_path='/users/knc6/Software/jarvis/usnistgov/jarvis/results', runs_path='/users/knc6/Software/jarvis/usnistgov/jarvis/runs')

   Get energy from Nexus+qmcpack.


.. py:data:: jid
   :value: 'JVASP-32'