vasprocar 1.1.19.69__tar.gz → 1.1.19.71__tar.gz

{vasprocar-1.1.19.69 → vasprocar-1.1.19.71}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.69
+Version: 1.1.19.71
 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-1.1.19.69 → vasprocar-1.1.19.71}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.69",
+    version = "1.1.19.71",
     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-1.1.19.69 → vasprocar-1.1.19.71}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.69'
+version = '1.1.19.71'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.69 → vasprocar-1.1.19.71}/vasprocar/src/_VASP/contribuicao.py

@@ -95,7 +95,9 @@ if (escolha == -1 or escolha == 1):
 
    #------------------------------------------------
    temp_bands = bands_range.replace(':',' ').split()
-   n_bands = (int(temp_bands[1]) -int(temp_bands[0])) +1
+   bands_i = int(temp_bands[0])
+   bands_f = int(temp_bands[1])
+   n_bands = (bands_f -bands_i) +1
    #------------------------------------------------------------------------------------------
    selected_bands = bands_range.replace(':', ' ').replace('-', ' ').replace('*', ' *').split()
    loop = int(len(selected_bands)/2)
@@ -149,8 +151,8 @@ if (escolha == -1 or escolha == 1):
    selected_points = points_range.replace(':', ' ').replace('-', ' ').replace('*', ' *').split()
    loop = int(len(selected_points)/2)
    #--------------------------------------------------------------------------------------------      
-   points_sn = ["nao"]*((nk*n_procar) + 1)
-   #--------------------------- 
+   points_sn = ["nao"]*(nk +1)
+   #--------------------------
    for i in range (1,(loop+1)):
        #--------------------------------------------------------
        loop_i = int(selected_points[(i-1)*2])
@@ -702,13 +704,18 @@ if (penetration_plot == 1):
    #-------------------------------------------------------------------
    p_file = open(dir_files + '/output/Contributions/p_length.dat', 'w')
    #-------------------------------------------------------------------
-   for i in range(1, ((nk*n_procar)+1)):
-       if (points_sn[i] == 'sim'):
-          p_file.write(f'{separacao[i]} ') 
+   number_k = 0
+   #-----------
+   for wp in range(n_procar):
+      for i in range(1, (nk +1)):
+          #----------------------
+          number_k += 1
+          #------------
           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')
+              if ((points_sn[i] == 'sim') and (bands_sn[j] == 'sim')):          
+                 if (j == bands_i): p_file.write(f'{separacao[i]} ')
+                 p_file.write(f'{p_length[number_k][j]} ')
+          if ((points_sn[i] == 'sim') and (bands_sn[j] == 'sim')): p_file.write(f' \n')
    #-------------
    p_file.close()
    #-------------

{vasprocar-1.1.19.69 → vasprocar-1.1.19.71}/vasprocar.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.69
+Version: 1.1.19.71
 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