vasprocar 1.1.19.79__tar.gz → 1.1.19.81__tar.gz

{vasprocar-1.1.19.79 → vasprocar-1.1.19.81}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.79
+Version: 1.1.19.81
 Summary: VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.
 Home-page: https://doi.org/10.5281/zenodo.6343960
 Download-URL: https://doi.org/10.5281/zenodo.6343960

{vasprocar-1.1.19.79 → vasprocar-1.1.19.81}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.79",
+    version = "1.1.19.81",
     entry_points={'console_scripts': ['vasprocar = vasprocar:main']},
     description = "VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.",
     author = "Augusto de Lelis Araujo and Renan da Paixao Maciel", 

{vasprocar-1.1.19.79 → vasprocar-1.1.19.81}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.79'
+version = '1.1.19.81'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.79 → vasprocar-1.1.19.81}/vasprocar/src/_VASP/contribuicao.py

@@ -1,6 +1,7 @@
 # VASProcar Copyright (C) 2023
 # GNU GPL-3.0 license
 
+from scipy.interpolate import interp1d
 import matplotlib.pyplot as plt
 import numpy as np
 import os
@@ -619,22 +620,35 @@ for wp in range(1, (n_procar+1)):
                            #--------------------------------
 
                 vector_length = []
+                vector_x = []
+                vector_y = []
 
                 for ion_n in range (1,(ni+1)):
                     #---------------------------
                     soma = soma + tot_ion[ion_n]               
                     #---------------------------
                     if (total != 0):
+                       #-----------------------------------------------------------------------------------------------------------------------------------------
                        contrib_ions.write(f'{rotulo_temp[ion_n]:>2}: ion {atomo[ion_n]:<3} | Contribution: {tot_ion[ion_n]:>6,.3f}% | Sum:  {soma:>7,.3f}% | \n')
                        #-----------------------------------------------------------------------------------------------------------------------------------------
+                       if (soma < 100.0):
+                          vector_x.append(Coord[ion_n])
+                          vector_y.append(soma)
+                       #-----------------------
                        if ((penetration_plot == 1) and (soma <= contrib_perc)):
                           # if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim')):
                           vector_length.append(Coord[ion_n])
-                #-------------------------------------------------------------------------
+
                 if ((total != 0) and (penetration_plot == 1) and (len(vector_length) >0)):
+                   #------------------------------------------------------------------------
                    # if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim')):
-                   p_length[n_point_k][Band] = abs( max(vector_length) -min(vector_length) )
-                #---------------------------------------------------------------------------
+                   # p_length[n_point_k][Band] = abs(max(vector_length) -min(vector_length))
+                   #------------------------------------------------------------------------
+                   interp_func = interp1d(vector_x, vector_y, kind='linear')
+                   y_interp = 90.0
+                   x_interp = interp_func(y_interp)
+                   p_length[n_point_k][Band] = x_interp
+                   #-----------------------------------
 
                 if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim') and (ion_n == ni)):
                    #----------------------------------------
@@ -784,8 +798,9 @@ for i in range (1,((bands_f -bands_i)+1)):
     y_interp = polinomio_interpolador(x_interp)
     #=============================================================
 
+    # plt.plot(x, y, color = 'black', linestyle = '-', linewidth = 0.25) 
     plt.plot(x_interp, y_interp, color = 'black', linestyle = '-', linewidth = 0.25)
-    plt.scatter(x, y, s = 20, color = 'black', marker='o', alpha = 1.0, edgecolors = 'none')
+    plt.scatter(x, y, s = 5, color = 'black', marker='o', alpha = 1.0, edgecolors = 'none')
 
 #======================================================================
 

{vasprocar-1.1.19.79 → vasprocar-1.1.19.81}/vasprocar.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.79
+Version: 1.1.19.81
 Summary: VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.
 Home-page: https://doi.org/10.5281/zenodo.6343960
 Download-URL: https://doi.org/10.5281/zenodo.6343960