vasprocar 1.1.19.169__tar.gz → 1.1.19.170__tar.gz

{vasprocar-1.1.19.169/vasprocar.egg-info → vasprocar-1.1.19.170}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.169
+Version: 1.1.19.170
 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-1.1.19.169 → vasprocar-1.1.19.170}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.169",
+    version = "1.1.19.170",
     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-1.1.19.169 → vasprocar-1.1.19.170}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.169'
+version = '1.1.19.170'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.169 → vasprocar-1.1.19.170}/vasprocar/src/_VASP/_nscf.py

@@ -116,6 +116,16 @@ for i in range (1,(loop+1)):
 
 for wp in range(1, (n_procar+1)):
 
+    if (n_procar == 1):
+       print("=========================")
+       print("Analyzing the PROCAR file")
+       print("=========================")
+
+    if (n_procar > 1):
+       print("==========================")
+       print("Analyzing the PROCAR files")
+       print("==========================")
+
     #----------------------------------------------------------------------------
     if (read_orb  == 1): file_orb  = open(dir_files + '/output/Orbitais.dat', "a")
     if (read_spin == 1): file_spin = open(dir_files + '/output/Spin.dat', "a")
@@ -140,25 +150,15 @@ for wp in range(1, (n_procar+1)):
         
         temp = 1.0; number = 0
 
-        for point_k in range(1, (nk+1)):                       
-
-            #----------------------------------------------------------------------
-
-            if (n_procar == 1 and point_k == 1 and n_spin == 1):
-               print("=========================")
-               print("Analyzing the PROCAR file")
-               print("=========================")
-
-            if (n_procar > 1 and point_k == 1 and n_spin == 1):
-               print(" ")
-               print("============================")
-               print("Analyzing the PROCAR file",wp)
-               print("============================")
+        for point_k in range(1, (nk+1)):
 
-            if (ispin == 2 and point_k == 1):
-               print("----------------")
-               print("Spin Component",n_spin)
-               print("----------------")
+            #---------------------------------------------------
+            if (n_procar == 1 and n_spin == 1): temp_string = ''
+]           if (n_procar == 1 and n_spin == 2): temp_string = 'Spin Component ' + 'str(n_spin)' + ':'
+            #----------------------------------------------------------------------------------------
+            if (n_procar > 1  and n_spin == 1): temp_string = 'PROCAR file ' + str(wp) + ':'
+            if (n_procar > 1  and n_spin  > 1): temp_string = 'PROCAR file ' + str(wp) + ' (Spin Component ' + 'str(n_spin)' + '):'
+            #----------------------------------------------------------------------------------------------------------------------
 
             #----------------------------------------------------------------------
             # Calculating the PROCAR file reading percentage ----------------------
@@ -172,7 +172,7 @@ for wp in range(1, (n_procar+1)):
                bar_length = 50
                filled_length = int(bar_length * porc // 100)
                bar = '#' * filled_length + '-' * (bar_length - filled_length)
-               print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+               print(f'\r{temp_string} Progress: |{bar}| {porc:.1f}%', end="")
                sys.stdout.flush()
                temp += 1   # updates every 1%
               
@@ -596,10 +596,10 @@ for wp in range(1, (n_procar+1)):
                 ### End of the ions loop #################################################
             ### End of the bands loop ####################################################     
         ### End of the k-points loop #####################################################
-        #-----------------------------------------
-        print(f"\rProgress completed !{' ' * 60}")
+        #--------------------------------------------------------
+        print(f"\r{temp_string} Progress: completed !{' ' * 60}")
         print(" ")
-        #-----------------------------------------
+        #---------
     ### End of the n_spin loop ###########################################################
     ###################################################################################### 
 

{vasprocar-1.1.19.169 → vasprocar-1.1.19.170}/vasprocar/src/_VASP/contribuicao.py

@@ -235,6 +235,16 @@ contrib_ions.write(" \n")
 
 for wp in range(1, (n_procar+1)):
 
+    if (n_procar == 1):
+       print("=========================")
+       print("Analyzing the PROCAR file")
+       print("=========================")
+
+    if (n_procar > 1):
+       print("==========================")
+       print("Analyzing the PROCAR files")
+       print("==========================")
+
     try: f = open(dir_files + '/PROCAR'); f.close(); teste = 'sim'
     except: teste = 'nao'   
    
@@ -254,23 +264,13 @@ for wp in range(1, (n_procar+1)):
 
         for point_k in range(1, (nk+1)):                       
 
-            #----------------------------------------------------------------------
-
-            if (n_procar == 1 and point_k == 1 and n_spin == 1):
-               print("=========================")
-               print("Analyzing the PROCAR file")
-               print("=========================")
-
-            if (n_procar > 1 and point_k == 1 and n_spin == 1):
-               print(" ")
-               print("============================")
-               print("Analyzing the PROCAR file",wp)
-               print("============================")
-
-            if (ispin == 2 and point_k == 1):
-               print("----------------")
-               print("Spin Component",n_spin)
-               print("----------------")
+            #---------------------------------------------------
+            if (n_procar == 1 and n_spin == 1): temp_string = ''
+]           if (n_procar == 1 and n_spin == 2): temp_string = 'Spin Component ' + 'str(n_spin)' + ':'
+            #----------------------------------------------------------------------------------------
+            if (n_procar > 1  and n_spin == 1): temp_string = 'PROCAR file ' + str(wp) + ':'
+            if (n_procar > 1  and n_spin  > 1): temp_string = 'PROCAR file ' + str(wp) + ' (Spin Component ' + 'str(n_spin)' + '):'
+            #----------------------------------------------------------------------------------------------------------------------
 
             #----------------------------------------------------------------------
             # Calculating the PROCAR file reading percentage ----------------------
@@ -284,7 +284,7 @@ for wp in range(1, (n_procar+1)):
                bar_length = 50
                filled_length = int(bar_length * porc // 100)
                bar = '#' * filled_length + '-' * (bar_length - filled_length)
-               print(f'\rProgress: |{bar}| {porc:.1f}%', end="")
+               print(f'\r{temp_string} Progress: |{bar}| {porc:.1f}%', end="")
                sys.stdout.flush()
                temp += 1   # updates every 1%
               
@@ -686,10 +686,10 @@ for wp in range(1, (n_procar+1)):
                 ### End of ions Loop #####################################################
             ### End of bands Loop ########################################################     
         ### End of k-points Loop #########################################################
-        #-----------------------------------------
-        print(f"\rProgress completed !{' ' * 60}")
+        #--------------------------------------------------------
+        print(f"\r{temp_string} Progress: completed !{' ' * 60}")
         print(" ")
-        #-----------------------------------------
+        #---------
     ### End of n_spin Loop ###############################################################
     ###################################################################################### 
 

{vasprocar-1.1.19.169 → vasprocar-1.1.19.170/vasprocar.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.169
+Version: 1.1.19.170
 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