vasprocar 1.1.19.64__tar.gz → 1.1.19.67__tar.gz

{vasprocar-1.1.19.64 → vasprocar-1.1.19.67}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.64
+Version: 1.1.19.67
 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-1.1.19.64 → vasprocar-1.1.19.67}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.64",
+    version = "1.1.19.67",
     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-1.1.19.64 → vasprocar-1.1.19.67}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.64'
+version = '1.1.19.67'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.64 → vasprocar-1.1.19.67}/vasprocar/src/_VASP/contribuicao.py

@@ -615,27 +615,35 @@ for wp in range(1, (n_procar+1)):
                 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 ((penetration_plot == 1) and (soma <= contrib_perc)):
-                       vector_length.append(Coord[ion_n])
-                       if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim')):
-                          print(soma, contrib_perc) 
-                #-----------------------------------------------------------------------------------------------
-                if (penetration_plot == 1):  p_length[n_point_k][Band] = max(vector_length) -min(vector_length)
-                #----------------------------------------------------------------------------------------------
+                    #---------------------------
+                    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 ((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 ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim') and (ion_n == ni)):
+                             print(vector_length) 
+
+                #----------------------------------------------
+                if ((total != 0) and (penetration_plot == 1)):
+                   if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim')):
+                      p_length[n_point_k][Band] = max(vector_length) -min(vector_length)
+
+                      print(p_length[n_point_k][Band])
 
+                #-----------------------------------------------------------------------
+
+                if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim') and (ion_n == ni)):
+                   #----------------------------------------
                    contrib_ions.write(f'{linha_1}====== \n')
                    contrib_ions.write(" \n")
-
+                   #------------------------
                    if (lorbit >= 11): 
                       contrib_orbitais.write(f'{linha_2} \n')
                    if (lorbit == 10):
                       contrib_orbitais.write(f'{linha_1}==== \n')
-
+                   #---------------------------------------------
                    contrib_orbitais.write(" \n")
 
                 #======================================================================

{vasprocar-1.1.19.64 → vasprocar-1.1.19.67}/vasprocar.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.64
+Version: 1.1.19.67
 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