vasprocar 1.1.19.67__tar.gz → 1.1.19.69__tar.gz

{vasprocar-1.1.19.67 → vasprocar-1.1.19.69}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.67
+Version: 1.1.19.69
 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-1.1.19.67 → vasprocar-1.1.19.69}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.67",
+    version = "1.1.19.69",
     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-1.1.19.67 → vasprocar-1.1.19.69}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.67'
+version = '1.1.19.69'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.67 → vasprocar-1.1.19.69}/vasprocar/src/_VASP/contribuicao.py

@@ -93,6 +93,9 @@ if (escolha == -1 or escolha == 1):
       bands_range = input ("bands_intervals  ")
       print (" ")
 
+   #------------------------------------------------
+   temp_bands = bands_range.replace(':',' ').split()
+   n_bands = (int(temp_bands[1]) -int(temp_bands[0])) +1
    #------------------------------------------------------------------------------------------
    selected_bands = bands_range.replace(':', ' ').replace('-', ' ').replace('*', ' *').split()
    loop = int(len(selected_bands)/2)
@@ -124,7 +127,7 @@ if (escolha == -1 or escolha == 1):
    print ("##############################################################")
    esc_kpoints = input (" "); esc_kpoints = int(esc_kpoints)
    print(" ")
-
+      
    if (esc_kpoints == 0):
       points_range = '1:' + str(nk)
 
@@ -146,7 +149,7 @@ if (escolha == -1 or escolha == 1):
    selected_points = points_range.replace(':', ' ').replace('-', ' ').replace('*', ' *').split()
    loop = int(len(selected_points)/2)
    #--------------------------------------------------------------------------------------------      
-   points_sn = ["nao"]*(nk + 1)
+   points_sn = ["nao"]*((nk*n_procar) + 1)
    #--------------------------- 
    for i in range (1,(loop+1)):
        #--------------------------------------------------------
@@ -620,19 +623,13 @@ 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')
                        #-----------------------------------------------------------------------------------------------------------------------------------------
                        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])
-
-                             print(vector_length) 
-
-                #----------------------------------------------
+                          # if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim')):
+                          vector_length.append(Coord[ion_n])
+                #---------------------------------------------
                 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')):
+                   p_length[n_point_k][Band] = max(vector_length) -min(vector_length)
+                #--------------------------------------------------------------------
 
                 if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim') and (ion_n == ni)):
                    #----------------------------------------
@@ -706,10 +703,12 @@ if (penetration_plot == 1):
    p_file = open(dir_files + '/output/Contributions/p_length.dat', 'w')
    #-------------------------------------------------------------------
    for i in range(1, ((nk*n_procar)+1)):
-       p_file.write(f'{separacao[i]} ') 
-       for j in range (1, (nb+1)):
-           p_file.write(f'{p_length[i][j]} ')
-       p_file.write(f' \n')
+       if (points_sn[i] == 'sim'):
+          p_file.write(f'{separacao[i]} ') 
+          for j in range (1, (nb+1)):
+              if (bands_sn[j] == 'sim'): 
+                 p_file.write(f'{p_length[i][j]} ')
+              p_file.write(f' \n')
    #-------------
    p_file.close()
    #-------------

{vasprocar-1.1.19.67 → vasprocar-1.1.19.69}/vasprocar.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.67
+Version: 1.1.19.69
 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