vasprocar 1.1.19.94__tar.gz → 1.1.19.95__tar.gz

{vasprocar-1.1.19.94 → vasprocar-1.1.19.95}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.94
+Version: 1.1.19.95
 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-1.1.19.94 → vasprocar-1.1.19.95}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.94",
+    version = "1.1.19.95",
     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-1.1.19.94 → vasprocar-1.1.19.95}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.94'
+version = '1.1.19.95'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.94 → vasprocar-1.1.19.95}/vasprocar/src/_VASP/contribuicao.py

@@ -623,7 +623,7 @@ for wp in range(1, (n_procar+1)):
                    vector_length = []
                    vector_x = []
                    vector_y = []
-                   cont_soma = 1 
+                   cont_length = 0
 
                 for ion_n in range (1,(ni+1)):
                     #---------------------------
@@ -633,21 +633,22 @@ 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 (cont_soma == 1)):
+                       if (penetration_plot == 1):
                           vector_x.append(Coord[ion_n])
                           vector_y.append(soma)
-                       #---------------------------------------
-                       if (soma >= contrib_perc): cont_soma = 0
-                       #---------------------------------------
+                       #-------------------------------------------------------
                        if ((penetration_plot == 1) and (soma <= contrib_perc)):
+                          cont_length += 1
                           vector_length.append(Coord[ion_n])
 
+
                 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)
-                   #----------------------------------------------------------------------
+                   p_length[n_point_k][Band] = abs(max_vector_length -min_vector_length)
+                   temp1 = p_length[n_point_k][Band]
+                   #--------------------------------------------------------------------
                    interp_func = interp1d(vector_x, vector_y, kind='linear')
                    y_interp = contrib_perc
                    x_interp = interp_func(y_interp)
@@ -657,8 +658,11 @@ for wp in range(1, (n_procar+1)):
                    if (x_interp <= min(vector_length)): min_vector_length = x_interp
                    #--------------------------------------------------------------------
                    p_length[n_point_k][Band] = abs(max_vector_length -min_vector_length)
+                   temp2 = p_length[n_point_k][Band]
+                   print(temp1, temp2)
                    #--------------------------------------------------------------------
 
+
                 if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim') and (ion_n == ni)):
                    #----------------------------------------
                    contrib_ions.write(f'{linha_1}====== \n')

{vasprocar-1.1.19.94 → vasprocar-1.1.19.95}/vasprocar.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.94
+Version: 1.1.19.95
 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