PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Public Member Functions | Public Attributes | List of all members
pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle Class Reference
Inheritance diagram for pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle:
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Public Member Functions

def __init__ (self, bulk_fw_sets, dwo=None)
 
def run_pawpy (self)
 

Public Attributes

 bulk_fw_sets
 
 dwo
 

Detailed Description

This class is made to run Kyle's
wavefunction parsing code...

bulk_fw_sets is a dict that has bulk fireworks with supercell size as key
wf_job_run is a string which says if it is "normal" (=gga) or "scan" or "hse"

Constructor & Destructor Documentation

def pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle.__init__ (   self,
  bulk_fw_sets,
  dwo = None 
)

Member Function Documentation

def pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle.run_pawpy (   self)
Container for running pawpyseed on all defects in this workflow

Member Data Documentation

pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle.bulk_fw_sets
pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle.dwo

The documentation for this class was generated from the following file: