EPWpy.EPWpy_analysis#

Functions

read_mobility(file1, T[, typ])

read_plrn(file1)

Classes

PyAnalysis([system, epw_fold, ph_fold, ...])

The PyAnalysis class provides tools for organizing, accessing, and analyzing output data from various stages of an EPWpy workflow.
class EPWpy.EPWpy_analysis.PyAnalysis(system='./', epw_fold='epw', ph_fold='ph', scf_fold='scf', nscf_fold='nscf', data=None)[source]#

Bases: object

The PyAnalysis class provides tools for organizing, accessing, and analyzing output data from various stages of an EPWpy workflow. It serves as a unified interface to handle results generated by Quantum ESPRESSO (QE) and EPW runs, allowing seamless post-processing and data-driven analysis.

Parameters:

  • epw_fold (str, optional) -- Directory name containing EPW output files. Default is 'epw'.

  • ph_fold (str, optional) -- Directory name containing phonon calculation outputs (e.g., ph.x). Default is 'ph'.

  • scf_fold (str, optional) -- Directory name containing self-consistent field (SCF) calculation outputs. Default is 'scf'.

  • nscf_fold (str, optional) -- Directory name containing non-self-consistent field (NSCF) calculation outputs. Default is 'nscf'.

  • data (object, optional) -- Optional data structure or object containing preloaded simulation results, typically an EPWpy data dictionary or custom data container. Default is None.

epw_fold#

Path or folder name for EPW results.

Type:

str

ph_fold#

Path or folder name for phonon results.

Type:

str

scf_fold#

Path or folder name for SCF results.

Type:

str

nscf_fold#

Path or folder name for NSCF results.

Type:

str

data#

Stores parsed or user-provided data for further analysis.

Type:

object or None

Examples

>>> from epwpy.analysis import PyAnalysis
>>> analysis = PyAnalysis(epw_fold='epw_out', scf_fold='scf', nscf_fold='nscf')
>>> print(analysis.epw_fold)
'epw_out'

>>> # Example with preloaded EPWpy data
>>> results = {'fermi_level': 5.23, 'bands': [1.2, 2.1, 3.5]}
>>> analysis = PyAnalysis(data=results)
>>> analysis.data['fermi_level']
5.23

Notes

  • This class is typically used after a set of EPWpy simulations have completed, to streamline analysis across multiple subfolders.

  • Future extensions may include parsing routines for band structures, phonon dispersions, and electron-phonon coupling results.

property Eform#
property abs_calc#
property alpha#
display_file(file=None)[source]#

Shows all files

property eps1#
property eps2#
property gkk#
property ibte_mobility_e#
property ibte_mobility_h#
property inv_tau#
property inv_taucb#
property inv_taucb_freq#
property inv_tauvb#
property nr#
property omega#
property serta_mobility_e#
property serta_mobility_h#
set_home()[source]#
set_work()[source]#
show_files(system='./')[source]#

Shows all files

show_folders(system='./')[source]#

Shows all folders

EPWpy.EPWpy_analysis.read_mobility(file1, T, typ='Elec')[source]#
EPWpy.EPWpy_analysis.read_plrn(file1)[source]#