vasprocar 1.1.19.88__tar.gz → 1.1.19.90__tar.gz

{vasprocar-1.1.19.88 → vasprocar-1.1.19.90}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.88
+Version: 1.1.19.90
 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-1.1.19.88 → vasprocar-1.1.19.90}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.88",
+    version = "1.1.19.90",
     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-1.1.19.88 → vasprocar-1.1.19.90}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.88'
+version = '1.1.19.90'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.88 → vasprocar-1.1.19.90}/vasprocar/src/_VASP/contribuicao.py

@@ -619,36 +619,45 @@ for wp in range(1, (n_procar+1)):
                            rotulo_temp[l+1] = tp4                          
                            #--------------------------------
 
-                vector_length = []
-                vector_x = []
-                vector_y = []
+                if (penetration_plot == 1):
+                   vector_length = []
+                   vector_x = []
+                   vector_y = []
+                   cont_soma = 1 
 
                 for ion_n in range (1,(ni+1)):
                     #---------------------------
-                    soma = soma + tot_ion[ion_n]               
+                    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')
                        #-----------------------------------------------------------------------------------------------------------------------------------------
-                       vector_x.append(Coord[ion_n])
-                       vector_y.append(soma)
-                       #--------------------
+                       if ((penetration_plot == 1): and (cont_soma == 1)):
+                          vector_x.append(Coord[ion_n])
+                          vector_y.append(soma)
+                       #---------------------------------
+                       if (soma == 100.0): cont_soma == 0
+                       #---------------------------------
                        if ((penetration_plot == 1) and (soma <= contrib_perc)):
                           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))
-                   #------------------------------------------------------------------------
+                if ((total != 0) and (penetration_plot == 1) and (len(vector_length) > 0)):
+                   #-----------------------------------------------------------------------
+                   max_vector_length = max(vector_length)
+                   min_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 = contrib_perc
                    x_interp = interp_func(y_interp)
-                   vector_length.append(float(x_interp[0]))
-                   print(vector_length) 
-                   p_length[n_point_k][Band] = abs(max(vector_length) -min(vector_length))
-                   #----------------------------------------
+                   print(x_interp)
+                   #----------------------------------------------------------------
+                   if (x_interp >= max(vector_length)): max_vector_length = x_interp
+                   if (x_interp <= min(vector_length)): min_vector_length = x_interp
+                   #--------------------------------------------------------------------
+                   p_length[n_point_k][Band] = abs(max_vector_length -min_vector_length)
+                   #--------------------------------------------------------------------
 
                 if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim') and (ion_n == ni)):
                    #----------------------------------------

{vasprocar-1.1.19.88 → vasprocar-1.1.19.90}/vasprocar.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.88
+Version: 1.1.19.90
 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