Calculate ionic conductivity in solid

This script calculate diffusivity and conductivity from vasprun.xml file

import matplotlib.pyplot as plt
#import json
import collections
from pymatgen import Structure
from pymatgen.analysis.diffusion_analyzer import DiffusionAnalyzer, \
    get_arrhenius_plot, get_extrapolated_conductivity
from pymatgen_diffusion.aimd.pathway import ProbabilityDensityAnalysis
from pymatgen_diffusion.aimd.van_hove import VanHoveAnalysis

temperatures = [500, 1000, 1500]
#analyzers = collections.OrderedDict()
#for temp in temperatures:
#    with open("%d.json" % temp) as f:
#        d = json.load(f)
#        analyzers[temp] = DiffusionAnalyzer.from_dict(d)
#
#plt = analyzers[1000].get_msd_plot()
#title = plt.title("1000K", fontsize=24)
#
#diffusivities = [d.diffusivity for d in analyzers.values()]
#plt = get_arrhenius_plot(temperatures, diffusivities)
#
#rts = get_extrapolated_conductivity(temperatures, diffusivities,
#                                    new_temp=300, structure=analyzers[800].structure,
#                                    species="Li")
#print("The Li ionic conductivity for Li6PS5Cl at 300 K is %.4f mS/cm" % rts)

a = ["500/vasprun.xml"]
b = ["1000/vasprun.xml"]
c = ["1500/vasprun.xml"]

analyzer_500 = DiffusionAnalyzer.from_files(a, specie="Li", smoothed=False)
analyzer_1000 = DiffusionAnalyzer.from_files(b, specie="Li", smoothed=False)
analyzer_1500 = DiffusionAnalyzer.from_files(c, specie="Li", smoothed=False)

diffusivities=[analyzer_500.diffusivity,analyzer_1000.diffusivity,analyzer_1500.diffusivity]

plt = get_arrhenius_plot(temperatures, diffusivities)
plt.savefig("Li_Arrhenius_Plot.png")
rts = get_extrapolated_conductivity(temperatures, diffusivities,
                                    new_temp=300, structure=analyzer_500.structure,
                                    species="Li")
print("The Li ionic conductivity for anti-spinel Li3OBr at 300 K is %.4f mS/cm" % rts)