vasprocar 1.1.19.83__tar.gz → 1.1.19.85__tar.gz

{vasprocar-1.1.19.83 → vasprocar-1.1.19.85}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.83
+Version: 1.1.19.85
 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-1.1.19.83 → vasprocar-1.1.19.85}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.83",
+    version = "1.1.19.85",
     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-1.1.19.83 → vasprocar-1.1.19.85}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.83'
+version = '1.1.19.85'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.83 → vasprocar-1.1.19.85}/vasprocar/src/_VASP/contribuicao.py

@@ -631,16 +631,10 @@ for wp in range(1, (n_procar+1)):
                        #-----------------------------------------------------------------------------------------------------------------------------------------
                        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')
                        #-----------------------------------------------------------------------------------------------------------------------------------------
-                       cont = 1
-                       if (len(vector_x) > 0):
-                          for lv in range(len(vector_x)):
-                              if (vector_y[lv] == 100.0): cont = 0 
-                       if (cont == 1):
-                          vector_x.append(Coord[ion_n])
-                          vector_y.append(soma)
-                       #-----------------------
+                       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)):
@@ -651,8 +645,8 @@ for wp in range(1, (n_procar+1)):
                    interp_func = interp1d(vector_x, vector_y, kind='linear')
                    y_interp = contrib_perc
                    x_interp = interp_func(y_interp)
-                   p_length[n_point_k][Band] = x_interp
-                   #-----------------------------------
+                   p_length[n_point_k][Band] = abs(x_interp)
+                   #----------------------------------------
 
                 if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim') and (ion_n == ni)):
                    #----------------------------------------
@@ -791,6 +785,7 @@ fig, ax = plt.subplots()
 for i in range (1,((bands_f -bands_i)+1)):
     y = p_length[:,i]
 
+    """
     # Interpolando os dados ======================================
     grau_polinomio = 12;  nd = 250
     # Calcula os coeficientes do polinômio -----------------------
@@ -801,10 +796,11 @@ for i in range (1,((bands_f -bands_i)+1)):
     x_interp = np.linspace(min(x), max(x), nd)
     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 = 5, color = 'black', marker='o', alpha = 1.0, edgecolors = 'none')
+    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 = 5, color = 'black', marker='o', alpha = 1.0, edgecolors = 'none')
 
 #======================================================================
 

{vasprocar-1.1.19.83 → vasprocar-1.1.19.85}/vasprocar.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.83
+Version: 1.1.19.85
 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