Last updated: 08/09/2024
pfInput(path)
Reads PyFaults input file and generates supercells
Parameters:
- path (str) – input file path
Returns:
- unitcell (str) – unit cell
- ucDF (DataFrame) – DataFrame with unit cell properties (structure name, simulation type, lattice, number of layers, layer names, layer dictionary, atom dictionary, layer objects)
- gsDF (DataFrame) – DataFrame with grid search properties (type of grid search, probability range, x-component range, y-component range, number of vectors)
- scDF (DataFrame) – DataFrame with supercell properties (faulted layer, probabilities, stacking vectors, number of stacks, z-component adjustment)
- simDF (DataFrame) – DataFrame with simulation properties (wavelength, maximum two theta, peak broadening term)
By Sinclair R. Combs
Copyright 2023 Colorado School of Mines