vasprocar 1.1.19.167__tar.gz → 1.1.19.168__tar.gz

{vasprocar-1.1.19.167/vasprocar.egg-info → vasprocar-1.1.19.168}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.167
+Version: 1.1.19.168
 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-1.1.19.167 → vasprocar-1.1.19.168}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.167",
+    version = "1.1.19.168",
     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-1.1.19.167 → vasprocar-1.1.19.168}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.167'
+version = '1.1.19.168'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.167 → vasprocar-1.1.19.168}/vasprocar/src/_VASP/_nscf.py

@@ -164,8 +164,10 @@ for wp in range(1, (n_procar+1)):
             # Calculating the PROCAR file reading percentage ----------------------
             #----------------------------------------------------------------------
 
+            """
+            #----------------------
             porc = (point_k/nk)*100        
-
+            #-----------------
             if (porc >= temp):
                # print(f'\rAnalyzed  {porc:>3,.0f}%', end='')    # informação imprimida sempre na mesma linha 
                print(f'Analyzed  {porc:>3,.0f}%')                # informação imprimida em linhas consecutivas 
@@ -176,6 +178,19 @@ for wp in range(1, (n_procar+1)):
                   temp = 25.0
                if (number >= 3):
                   temp = temp + 25.0
+            """
+
+            #----------
+            number += 1
+            porc = (point_k/nk)*100        
+            #----------------------
+            if porc >= temp:
+               bar_length = 50
+               filled_length = int(bar_length * porc // 100)
+               bar = '#' * filled_length + '-' * (bar_length - filled_length)
+               print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+               sys.stdout.flush()
+               temp += 1 # Atualiza a cada 1%
               
             #----------------------------------------------------------------------
             # Reading the k1, k2 and k3 coordinates of each k-point ---------------

{vasprocar-1.1.19.167 → vasprocar-1.1.19.168}/vasprocar/src/_VASP/contribuicao.py

@@ -210,9 +210,9 @@ if (penetration_plot == 1):
        if (dirc_p_length == 1): Coord[i] = ((C1*A1x) + (C2*A2x) + (C3*A3x))*Parametro
        if (dirc_p_length == 2): Coord[i] = ((C1*A1y) + (C2*A2y) + (C3*A3y))*Parametro
        if (dirc_p_length == 3): Coord[i] = ((C1*A1z) + (C2*A2z) + (C3*A3z))*Parametro
-#------------------------------------
-p_max = abs( max(Coord) -min(Coord) )
-#------------------------------------
+   #------------------------------------
+   p_max = abs( max(Coord) -min(Coord) )
+   #------------------------------------
 
 #######################################################################
 # Obtaining the results from DFT outpout files ########################
@@ -751,64 +751,65 @@ if (penetration_plot == 1):
    #---------------
 
 
-print(" ")
-print ("======== Plotting the penetration length (Matplotlib) ========")
+if (penetration_plot == 1):
+   print(" ")
+   print ("======== Plotting the penetration length (Matplotlib) ========")
 
-print(" ")
-print(".........................")
-print("..... Wait a moment .....")
-print(".........................")
+   print(" ")
+   print(".........................")
+   print("..... Wait a moment .....")
+   print(".........................")
 
-#======================================================================
-#======================================================================
-# File Structure for Plot via Matplotlib ==============================
-#======================================================================
-#======================================================================   
+   #======================================================================
+   #======================================================================
+   # File Structure for Plot via Matplotlib ==============================
+   #======================================================================
+   #======================================================================   
 
-p_length = np.loadtxt(dir_files + '/output/Contributions/p_length.dat') 
-p_length.shape
+   p_length = np.loadtxt(dir_files + '/output/Contributions/p_length.dat') 
+   p_length.shape
 
-x = p_length[:,0]
+   x = p_length[:,0]
 
-fig, ax = plt.subplots()
+   fig, ax = plt.subplots()
 
-# Plot of Bands =======================================================
+   # Plot of Bands =======================================================
 
-for i in range (1,((bands_f -bands_i)+1)):
-    y = p_length[:,i]
+   for i in range (1,((bands_f -bands_i)+1)):
+       y = p_length[:,i]
 
-    """
-    # Interpolando os dados ======================================
-    grau_polinomio = 12;  nd = 250
-    # Calcula os coeficientes do polinômio -----------------------
-    coeficientes = np.polyfit(x, y, grau_polinomio)
-    # Criando a função de interpolação ---------------------------
-    polinomio_interpolador = np.poly1d(coeficientes)
-    # Gerando mais pontos por interpolação -----------------------
-    x_interp = np.linspace(min(x), max(x), nd)
-    y_interp = polinomio_interpolador(x_interp)
-    #=============================================================
-    """
+       """
+       # Interpolando os dados ======================================
+       grau_polinomio = 12;  nd = 250
+       # Calcula os coeficientes do polinômio -----------------------
+       coeficientes = np.polyfit(x, y, grau_polinomio)
+       # Criando a função de interpolação ---------------------------
+       polinomio_interpolador = np.poly1d(coeficientes)
+       # Gerando mais pontos por interpolação -----------------------
+       x_interp = np.linspace(min(x), max(x), nd)
+       y_interp = polinomio_interpolador(x_interp)
+       #=============================================================
+       """
 
-    plt.plot(x, y, color = 'black', linestyle = '-', linewidth = 0.25) 
-    # plt.plot(x_interp, y_interp, color = 'black', linestyle = '-', linewidth = 0.25)
-    # plt.scatter(x, y, s = 5, color = 'black', marker='o', alpha = 1.0, edgecolors = 'none')
+       plt.plot(x, y, color = 'black', linestyle = '-', linewidth = 0.25) 
+       # plt.plot(x_interp, y_interp, color = 'black', linestyle = '-', linewidth = 0.25)
+       # plt.scatter(x, y, s = 5, color = 'black', marker='o', alpha = 1.0, edgecolors = 'none')
 
-#======================================================================
+   #======================================================================
 
-plt.xlim((x[0], x[(n_procar*nk)-1]))
-plt.ylim((0.0, p_max*(1.05)))
+   plt.xlim((x[0], x[(n_procar*nk)-1]))
+   plt.ylim((0.0, p_max*(1.05)))
 
-if (Dimensao == 1): plt.xlabel('$2{\pi}/{a}$')
-if (Dimensao == 2): plt.xlabel('${\AA}^{-1}$')
-if (Dimensao == 3): plt.xlabel('${nm}^{-1}$')
-#--------------------------------------------
-plt.ylabel('penetration length (${\AA}$)')
+   if (Dimensao == 1): plt.xlabel('$2{\pi}/{a}$')
+   if (Dimensao == 2): plt.xlabel('${\AA}^{-1}$')
+   if (Dimensao == 3): plt.xlabel('${nm}^{-1}$')
+   #--------------------------------------------
+   plt.ylabel('penetration length (${\AA}$)')
 
-ax.set_box_aspect(1.25/1.0)
+   ax.set_box_aspect(1.25/1.0)
     
-plt.savefig(dir_files + '/output/Contributions/penetration_length.png', dpi = 600, bbox_inches='tight', pad_inches=0)
-# plt.show()
+   plt.savefig(dir_files + '/output/Contributions/penetration_length.png', dpi = 600, bbox_inches='tight', pad_inches=0)
+   # plt.show()
 
 
 #---------

{vasprocar-1.1.19.167 → vasprocar-1.1.19.168}/vasprocar/src/etc/BibTeX.dat

@@ -3,7 +3,7 @@
   title        = {VASProcar: Python tools for DFT calculations},
   year         = 2024,
   publisher    = {Zenodo},
-  version      = {1.1.19.100},
+  version      = {1.1.19.167},
   doi          = {10.5281/zenodo.6343960},
   url          = {https://doi.org/10.5281/zenodo.6343960}
 }

{vasprocar-1.1.19.167 → vasprocar-1.1.19.168/vasprocar.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.167
+Version: 1.1.19.168
 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