analyze_Bain_path.py

#!/usr/bin/env python3

from analyze_utils import *
import numpy as np
from ase.units import _k
import matplotlib.pyplot as plt

(args, models, tests, default_analysis_settings) = analyze_start('Bain_path_*')

ref_linestyles=[ "-", "--" ]
other_linestyles=[ ":", "-." ]
struct_colors = [ "black", "red", "blue", "orange", "green", "brown", "grey", "magenta","cyan" ]
ref_model_name = default_analysis_settings["ref_model"]

# read and parse all Bain_data
Bain_data = read_properties(models, tests, args.test_set)

for test in tests:
    ref_Bain = Bain_data[ref_model_name][test]['Bain_path_E']

    f, ax = plt.subplots(figsize=(7,5))

    ax.plot([v[0] for v in ref_Bain], [v[1] for v in ref_Bain], label=ref_model_name, linestyle=ref_linestyles[0], color="black")
    #ax1.set_xlabel("Unrelaxed opening ($\AA$)")
    ax.set_xlabel("c/a")
    ax.set_ylabel("Energy (eV/atom)")

    i = 0
    for model in sorted(Bain_data.keys()):
        if bool(Bain_data[model]) is True and model != ref_model_name:
            i += 1
            ax.plot([v[0] for v in Bain_data[model][test]['Bain_path_E']], [v[1] for v in Bain_data[model][test]['Bain_path_E']],
                    label=model, color=struct_colors[i], linestyle=other_linestyles[0])

    #plt.title(test)
    ax.legend()
    f.tight_layout()
    f.savefig("{}.pdf".format(test), bbox_inches='tight') ####