pyfaults

PyFaults is an open-source Python library designed to model stacking fault disorder in crystalline materials and qualitatively assess the characteristic selective broadening effects in powder X-ray diffraction (PXRD).


Version 1.0

Copyright 2023 Colorado School of Mines

Authors: Sinclair R. Combs, sinclaircombs@mines.edu; Annalise Maughan, amaughan@mines.edu

GitHub: https://github.com/Maughan-Lab/pyfaults

Citation DOI:

Last Updated: 10/05/2024


Installation:

python -m pip install git+https://github.com/Maughan-Lab/pyfaults.git

Requirements: Python 2.7+/3+, NumPy, pandas, matplotlib, Dans_Diffraction


Package Contents

top-level methods

layerAtom class

layer class

lattice class

unitcell class

supercell class

importCSV method

genSupercells method

simXRD method

pfInput method

pfInputGridSearch method

pfInputTransMatrix method

simulate method

gridSearchPlot method

analyze methods

gridSearch methods