vasprocar 1.1.19.132__tar.gz → 1.1.19.133__tar.gz

{vasprocar-1.1.19.132/vasprocar.egg-info → vasprocar-1.1.19.133}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.132
+Version: 1.1.19.133
 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-1.1.19.132 → vasprocar-1.1.19.133}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.132",
+    version = "1.1.19.133",
     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-1.1.19.132 → vasprocar-1.1.19.133}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.132'
+version = '1.1.19.133'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.132 → vasprocar-1.1.19.133}/vasprocar/src/plot/plot_spin_texture_contour_video.py

@@ -13,6 +13,8 @@ from scipy.interpolate import griddata
 print(" ")
 print("========== 2D Plot of Spin Projection (Level Contours) ==========")
 
+allowed_bands = 'odd'
+
 if (tipo_contour < 2):
    levels_n = [0.0]*n_contour
 
@@ -97,7 +99,7 @@ if (tipo_contour == 0):
    #-----------------------------
    min_energ = []; max_energ = []
    #-----------------------------------
-   for b in range(band_i, (band_f +1)):
+   for b in range(Band_i, (Band_f +1)):
        #-------------------------------
        colum = (3 -1) + (b -1)*4 +2
        energia = spin[:,colum-1] + dE_fermi
@@ -230,7 +232,7 @@ for i in range (n_contour):
        L4 = r'${S}_{y|z}{\downarrow}$'
        L5 = r'${S}_{y}{\downarrow} + {S}_{z}{\downarrow}$'      
       
-    for b in range(band_i, (band_f +1)):
+    for b in range(Band_i, (Band_f +1)):
         #-------------------------------
         colum = (3 -1) + (b -1)*4 +2
         energia = spin[:,colum-1] + dE_fermi

{vasprocar-1.1.19.132 → vasprocar-1.1.19.133}/vasprocar/src/spin_texture_contour_video.py

@@ -71,6 +71,37 @@ if (len(inputs) == 0):
    print (" ")
 
 if (escolha == -1 and len(inputs) == 0):
+
+   print ("##############################################################")
+   print ("Regarding the bands, what do you want to analyze? ============")
+   print ("[0] Plot all bands on the Fermi Surface ======================")
+   print ("[1] Plot a selected range of bands on Sup. from Fermi ========")
+   print ("##############################################################")
+   esc_band = input (" "); esc_band = int(esc_band)
+   print (" ")
+
+   if (esc_band == 1):
+      print ("##############################################################")
+      print ("Inform the Band interval to be plotted: ===================== ")
+      print ("--------------------------------------------------------------")
+      print ("Examples:                                                     ")
+      print ("Initial_band  Final_band: 5:27                                ")
+      print ("Initial_band  Final_band: 13:49                               ")
+      print ("Initial_band  Final_band: 7:7   or   7*                       ")
+      print ("##############################################################") 
+      bands_range = input ("Initial_band  Final_band: ")
+      print (" ")
+      #------------------------------------------------------------------------------------------
+      selected_bands = bands_range.replace(':', ' ').replace('-', ' ').replace('*', ' *').split()
+      #------------------------------------------------------------------------------------------
+      if (selected_bands[1] == "*"):
+         Band_i = int(selected_bands[0])
+         Band_f = Band_i
+      if (selected_bands[1] != "*"):
+         Band_i = int(selected_bands[0])
+         Band_f = int(selected_bands[1])
+      #---------------------------------
+
    print ("#######################################################################")  
    print ("Do you want to select over which orbitals the spin components =========")
    print ("(Sx|Sy|Sz) will be projected? =========================================")
@@ -351,6 +382,7 @@ if (escolha == -1 and len(inputs) == 0):
    print(" ")
 
 if (escolha == 1):
+   esc_band = 0
    esc_fermi = 1
    esc_ions = 0
    Orb_spin = [1]*16
@@ -359,7 +391,10 @@ if (escolha == 1):
    fator = 1.0
    transp = 1.0
 
-#----------------------
+if (esc_band == 0):
+   Band_i = 1
+   Band_f = nb
+
 if (Efermi == -1000.0):
    Efermi = 0.0
    esc_fermi = 0 
@@ -477,7 +512,8 @@ linha += 1; lines.insert(linha, '# These are the parameters that allows the code
 linha += 1; lines.insert(linha, '#===================================================================== \n')
 linha += 1; lines.insert(linha, '\n')
 linha += 1; lines.insert(linha, f'nk = {nk}        #  Total Num. of k-points \n')
-linha += 1; lines.insert(linha, f'Banda = {n_band}  #  Band being analyzed \n')
+linha += 1; lines.insert(linha, f'Band_i = {Band_i}       #  Initial band to be plotted \n')
+linha += 1; lines.insert(linha, f'Band_f = {Band_f}       #  Final band to be plotted \n')
 linha += 1; lines.insert(linha, f'fator = {fator}  #  Factor by which the length of the spin vectors will be increased or decreased \n')
 linha += 1; lines.insert(linha, f'pulo = {pulo}    #  Number of spin vectors to be ignored interleaved along the path of the band contour \n')
 linha += 1; lines.insert(linha, f'n_d = {n_d}      #  Interpolation grid (DxD) \n') 

{vasprocar-1.1.19.132 → vasprocar-1.1.19.133/vasprocar.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.132
+Version: 1.1.19.133
 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