Source code for pymatgen.cli.feff_plot_cross_section

#!/usr/bin/env python
#  coding: utf-8
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.


"""
Script for plotting cross sections generated by FEFF found in xmu.dat files.
"""

__author__ = "Alan Dozier"
__credits__ = "Anubhav Jain, Shyue Ping Ong"
__copyright__ = "Copyright 2012, The Materials Project"
__version__ = "1.0.2"
__maintainer__ = "Alan Dozier"
__email__ = "adozier@uky.edu"
__date__ = "April 7, 2013"

import argparse

from pymatgen.io.feff.outputs import Xmu
from pymatgen.util.plotting import pretty_plot


[docs]def main(): """ Main function. """ parser = argparse.ArgumentParser(description=''' Convenient DOS Plotter for Feff runs. Author: Alan Dozier Version: 1.0 Last updated: April, 2013''') parser.add_argument('filename', metavar='filename', type=str, nargs=1, help='xmu file to plot') parser.add_argument('filename1', metavar='filename1', type=str, nargs=1, help='feff.inp filename to import') plt = pretty_plot(12, 8) color_order = ['r', 'b', 'g', 'c', 'k', 'm', 'y'] args = parser.parse_args() xmu = Xmu.from_file(args.filename[0], args.filename1[0]) data = xmu.to_dict plt.title(data['calc'] + ' Feff9.6 Calculation for ' + data['atom'] + ' in ' + data['formula'] + ' unit cell') plt.xlabel('Energies (eV)') plt.ylabel('Absorption Cross-section') x = data['energies'] y = data['scross'] tle = 'Single ' + data['atom'] + ' ' + data['edge'] + ' edge' plt.plot(x, y, color_order[1 % 7], label=tle) y = data['across'] tle = data['atom'] + ' ' + data['edge'] + ' edge in ' + data['formula'] plt.plot(x, y, color_order[2 % 7], label=tle) plt.legend() leg = plt.gca().get_legend() ltext = leg.get_texts() # all the text.Text instance in the legend plt.setp(ltext, fontsize=15) plt.tight_layout() plt.show()
if __name__ == "__main__": main()