PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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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 | |
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"
def pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle.__init__ | ( | self, | |
bulk_fw_sets, | |||
dwo = None |
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) |
def pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle.run_pawpy | ( | self | ) |
Container for running pawpyseed on all defects in this workflow
pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle.bulk_fw_sets |
pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle.dwo |