vasprocar 1.1.19.74__tar.gz → 1.1.19.76__tar.gz

{vasprocar-1.1.19.74 → vasprocar-1.1.19.76}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.74
+Version: 1.1.19.76
 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-1.1.19.74 → vasprocar-1.1.19.76}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.74",
+    version = "1.1.19.76",
     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-1.1.19.74 → vasprocar-1.1.19.76}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.74'
+version = '1.1.19.76'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.74 → vasprocar-1.1.19.76}/vasprocar/src/_VASP/contribuicao.py

@@ -716,7 +716,7 @@ if (penetration_plot == 1):
           #------------
           for j in range (1, (nb+1)):
               if ((points_sn[i] == 'sim') and (bands_sn[j] == 'sim')):          
-                 if (j == bands_i): p_file.write(f'{separacao[i]} ')
+                 if (j == bands_i): p_file.write(f'{separacao[number_k]} ')
                  p_file.write(f'{p_length[number_k][j]} ')
               if (j == bands_f): p_file.write(f' \n')
    #-------------
@@ -724,6 +724,27 @@ if (penetration_plot == 1):
    #-------------
 
 
+print(" ")
+print ("========== Plotting the penetration length (GRACE) ==========")
+
+if (penetration_plot == 1):
+   #-------------------------------------------------------------------------------
+   plot_agr = open(dir_files + '/output/Contributions/penetration_length.agr', 'w')
+   #-------------------------------------------------------------------------------
+   number_k = 0
+   #-----------
+   for j in range (1, (nb+1)):
+       for wp in range(n_procar):
+           for i in range(1, (nk +1)):
+               #----------------------
+               number_k += 1
+               #------------
+               if ((points_sn[i] == 'sim') and (bands_sn[j] == 'sim')):  plot_agr.write(f'{separacao[number_k]} {p_length[number_k][j]} \n')
+       if ((points_sn[i] == 'sim') and (bands_sn[j] == 'sim')):  plot_agr.write(f' \n')
+   #---------------
+   plot_agr.close()
+   #---------------
+
 
 print(" ")
 print ("======== Plotting the penetration length (Matplotlib) ========")
@@ -765,9 +786,10 @@ plt.ylabel('penetration length (${\AA}$)')
 
 ax.set_box_aspect(1.0/3.0)
     
-plt.savefig(dir_output + 'penetration_length.png', dpi = 600, bbox_inches='tight', pad_inches=0)
+plt.savefig(dir_files + '/output/Contributions/penetration_length.png', dpi = 600, bbox_inches='tight', pad_inches=0)
 # plt.show()
 
+
 #---------
 print(" ")
 print("====================== Finished ! =======================")

{vasprocar-1.1.19.74 → vasprocar-1.1.19.76}/vasprocar.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.74
+Version: 1.1.19.76
 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