vasprocar 1.1.19.98__tar.gz → 1.1.19.100__tar.gz

{vasprocar-1.1.19.98 → vasprocar-1.1.19.100}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.98
+Version: 1.1.19.100
 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-1.1.19.98 → vasprocar-1.1.19.100}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.98",
+    version = "1.1.19.100",
     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-1.1.19.98 → vasprocar-1.1.19.100}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.98'
+version = '1.1.19.100'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'
@@ -138,13 +138,14 @@ if (len(inputs) > 0):
        #---------------------------------------------------------------------------
        exec(open(dir_files + '/inputs/' + 'input.vasprocar.' + inputs[inp]).read())
        #---------------------------------------------------------------------------
-       if (inputs[inp] == 'bands'):     opcao = -10
-       if (inputs[inp] == 'spin'):      opcao = -20
-       if (inputs[inp] == 'orbitals'):  opcao = -30
-       if (inputs[inp] == 'dos'):       opcao = -31
-       if (inputs[inp] == 'location'):  opcao = -32
-       if (inputs[inp] == 'locpot'):    opcao = -40
-       if (inputs[inp] == 'chgcar'):    opcao = -41
+       if (inputs[inp] == 'bands'):      opcao = -10
+       if (inputs[inp] == 'spin'):       opcao = -20
+       if (inputs[inp] == 'orbitals'):   opcao = -30
+       if (inputs[inp] == 'dos'):        opcao = -31
+       if (inputs[inp] == 'location'):   opcao = -32
+       if (inputs[inp] == 'locpot'):     opcao = -40
+       if (inputs[inp] == 'chgcar'):     opcao = -41
+       if (inputs[inp] == 'spin_video'): opcao = -23
        #--------------------------------------------------------------------
        run = main_dir + '_settings.py'
        exec(open(run).read())

{vasprocar-1.1.19.98 → vasprocar-1.1.19.100}/vasprocar/src/etc/BibTeX.dat

@@ -3,7 +3,7 @@
   title        = {VASProcar: Python tools for DFT calculations},
   year         = 2024,
   publisher    = {Zenodo},
-  version      = {1.1.19.98},
+  version      = {1.1.19.100},
   doi          = {10.5281/zenodo.6343960},
   url          = {https://doi.org/10.5281/zenodo.6343960}
 }

vasprocar-1.1.19.100/vasprocar/src/inputs/input.vasprocar.spin_video

@@ -0,0 +1,204 @@
+# VASProcar Copyright (C) 2023
+# GNU GPL-3.0 license
+
+################################################################
+# inform the DFT package: ======================================
+# [0] VASP - Vienna Ab initio Simulation Package ===============
+# [1] QE - Quantum Espresso ====================================
+################################################################
+dft_package = 0
+
+if (dft_package == 0): DFT = '_VASP/'
+if (dft_package == 1): DFT = '_QE/'
+
+
+
+##############################################################
+## Which Spin component or vector should be analyzed? ===== ##
+##############################################################
+# [1] Sx     [2] Sy     [3] Sz ============================ ##
+# [4] SxSy   [5] SxSz   [6] SySz ========================== ##
+############################################################## 
+tipo_spin = 4
+
+
+
+##############################################################
+# Which band do you want to analyze? =========================
+############################################################## 
+n_band = 1
+
+
+
+#######################################################################  
+# Do you want to select over which orbitals the spin components =======
+# (Sx|Sy|Sz) will be projected? =======================================
+# [0] NOT                                                                
+# [1] YES                                                                
+####################################################################### 
+p_orb_spin = 0
+
+if (p_orb_spin == 1):
+   Orb_spin = [0]*16
+   ##############################################################
+   # Ions and orbitals can be added in any order ----------------
+   # ============================================================
+   # Examples:            
+   # orb_io = s p d
+   # orb_io = s p d f
+   # orb_io = s p d px py pz dxy dyz dz2 dxz dx2
+   # orb_io = s p d f px py pz dxy dyz dz2 dxz dx2 fyx2 fxyz fyz2 fzz2 fxz2 fzx2 fxx2
+   # ============================================================
+   # Enter the selected orbitals as in the examples below =======
+   # ------------------------------------------------------------
+   # Orbitals_Spin  s                                                      
+   # Orbitals_Spin  px py dxy fxyz                               
+   # Orbitals_Spin  s p d f                                      
+   ##############################################################
+   orb_io = 's p d'
+
+
+
+############################################################## 
+# with respect to energy, would you like? ====================
+# [0] Use the default energy value from DFT output ===========
+# [1] Shift the Fermi level to 0.0 eV  =======================
+##############################################################
+esc_fermi = 1
+
+ 
+
+##############################################################
+# What is the number of Level Contours you want to obtain? ===
+##############################################################
+n_contour = 9
+
+
+
+##############################################################
+# Regarding the energies of the Level Contours: ==============
+# [0] Must be obtained automatically by code =================
+# [1] Must sweep a certain range of energy ===================
+# [2] I want to specify each energy value manually ===========
+##############################################################
+tipo_contour = 1
+
+if (tipo_contour == 1):
+   ##############################################################
+   # Choose the Energy range to be analyzed: ====================
+   # Type as in the examples below ==============================
+   # ------------------------------------------------------------
+   # Initial_energ Final_Energ: -4.5 6.9                         
+   # Initial_energ Final_Energ:  0.0 5.5                         
+   ##############################################################
+   energ_i = -2.0
+   energ_f = +2.0
+
+if (tipo_contour == 2):
+   ##############################################################
+   # Enter Energy values as in the examples below ===============
+   # ------------------------------------------------------------
+   # Energies: -4.5 -2.0 -1.0  0.0  1.0  3.0 5.0                 
+   # Energies:  0.2  0.5  0.78 1.23 9.97                         
+   # ------------------------------------------------------------
+   # !!! important note !!! =====================================
+   # Always enter energy values in ascending order ==============
+   ############################################################## 
+   levels_n = [-2.0, -1.5, -1.0, -0.5, 0.0, +0.5, +1.0, +1.5, +2.0]
+
+
+
+##############################################################
+# What do you want to analyze? ===============================
+# [0] Analyze all ions in the lattice ========================
+# [1] Analyze selected Ions ==================================
+##############################################################
+esc_ions = 0
+
+if (esc_ions == 1):
+   #-------------------------
+   sim_nao = ["nao"]*(ni + 1)
+   #-------------------------
+
+   ##################################################################
+   # Choose the ions_ranges to be analyzed: =========================
+   # Type as in the examples below ==================================
+   # ----------------------------------------------------------------
+   # The order in which the ions are added does not change the result
+   # ----------------------------------------------------------------
+   # ions_ranges  1:5 3:9 11* 15:27                                  
+   # ions_ranges  7:49 50:53                                         
+   # ions_ranges  1* 3* 6:9                                          
+   ##################################################################
+   ion_range = '1:1'
+ 
+
+
+################################################################
+# Would you like to choose k-axis units?                        
+# [1] (kx,ky,kz) 2pi/Param. (Param. in Angs.) ==================
+# [2] (kx,ky,kz) 1/Angs. =======================================
+# [3] (kx,ky,kz) 1/nm.   =======================================   
+# [4] (k1,k2,k3) Fractional coord: K = k1*B1 + k2*B2 + k3*B3 ===   
+################################################################ 
+Dimensao = 4
+
+
+
+################################################################
+# How many figures should appear per second (fps) in the video?
+# tip 1: =======================================================
+# Choose between 1 and 30 figures ==============================
+# tip 2: =======================================================
+# The greater the number of images and the greater the number of
+# images per second (fps), the smoother the video.              
+################################################################
+n_fig = 20
+#-----------
+save_png = 1
+save_pdf = 0
+save_eps = 0
+save_svg = 0 
+
+
+
+###############################################################
+# Choose the K-mesh grid (DxD) to be interpolated: ============
+# Note:  The k-mesh grid used in your DFT calculation can be   
+#        used as a reference. You are free to increase/decrease
+#        the numberof kpoints to be interpolated.              
+# Hint:  use 101 (unless more precision is required).          
+###############################################################
+n_d = 101
+
+
+
+##############################################################
+# Enter [0] if you want to keep the density of Spin vectors.  
+# ============================================================
+# If you want to reduce the density, enter an integer > 0, ---
+# corresponding to the number of skipped Spin vectors --------
+# interspersed along the path of the band contour. -----------
+##############################################################
+pulo = 0
+
+
+
+##############################################################  
+# To keep the length of Spin vectors, Enter 1.0               
+# To increase the length, Enter a Positive value > 1.0        
+# To decrease the length, enter a Negative value < -1.0       
+# ============================================================
+# These values correspond to how many times the length of the  
+# array will be multiplied (increased) or divided (decreased).
+##############################################################      
+fator = 1.0
+
+
+
+################################################################
+# Enter the transparency value [0.0 to 1.0] to be applied to the
+# Spin vectors, the lower the value the smoother the colors will
+# be, the higher the more intense they will be. ----------------
+################################################################
+transp = 1.0

{vasprocar-1.1.19.98 → vasprocar-1.1.19.100}/vasprocar/src/inputs/inputs.py

@@ -1,7 +1,7 @@
 # VASProcar Copyright (C) 2023
 # GNU GPL-3.0 license
 
-inputs_types = ['dos','locpot','chgcar','spin','orbitals','location','bands']
+inputs_types = ['dos','locpot','chgcar','spin','orbitals','location','bands', 'spin_video']
 inputs = []
 
 # ------------------------------------------------------------------------------

{vasprocar-1.1.19.98 → vasprocar-1.1.19.100}/vasprocar/src/inputs/inputs_files.py

@@ -26,6 +26,7 @@ print("# [4] Projection of the REGIONS (Location)           ##")
 print("# [5] DOS                                            ##")
 print("# [6] Electrostatic Potential in X,Y,Z direction     ##")
 print("# [7] CHGCAR file analysis                           ##")
+print("# [8] Spin Texture - Contour Video                   ##")
 print("#######################################################")
 tipo = input (" "); tipo = int(tipo)
 print(" ")
@@ -90,6 +91,15 @@ if (tipo == 7 or tipo == 0):
    destination = dir_files + '/inputs/input.vasprocar.chgcar'
    shutil.copyfile(source, destination)
 
+if (tipo == 8 or tipo == 0):
+   try: f = open(dir_files + '/inputs/input.vasprocar.spin_video'); f.close(); os.remove(dir_files + '/inputs/input.vasprocar.spin_video')
+   except: 0 == 0
+   #------------------------------------------------------
+   source = main_dir + 'inputs/input.vasprocar.spin_video'
+   destination = dir_files + '/inputs/input.vasprocar.spin_video'
+   shutil.copyfile(source, destination)
+
+
 #-----------------------------------------------------------------
 print(" ")
 print("======================= Completed =======================")

{vasprocar-1.1.19.98 → vasprocar-1.1.19.100}/vasprocar/src/spin_texture_contour_video.py

@@ -53,22 +53,24 @@ if (soma_1 != 2 and soma_2 != 2):
 # Getting the input parameters ========================================
 #======================================================================
 
-print ("##############################################################")
-print ("## Which Spin component or vector should be analyzed? ===== ##")
-print ("##############################################################")
-print ("## [1] Sx     [2] Sy     [3] Sz =========================== ##")
-print ("## [4] SxSy   [5] SxSz   [6] SySz ========================= ##")
-print ("##############################################################") 
-tipo_spin = input (" "); tipo_spin = int(tipo_spin)
-print (" ")
-
-print ("##############################################################")
-print ("Which band do you want to analyze? ===========================")
-print ("##############################################################") 
-n_band = input (" "); n_band = int(n_band)
-print (" ")
+if (len(inputs) == 0):
 
-if (escolha == -1):
+   print ("##############################################################")
+   print ("## Which Spin component or vector should be analyzed? ===== ##")
+   print ("##############################################################")
+   print ("## [1] Sx     [2] Sy     [3] Sz =========================== ##")
+   print ("## [4] SxSy   [5] SxSz   [6] SySz ========================= ##")
+   print ("##############################################################") 
+   tipo_spin = input (" "); tipo_spin = int(tipo_spin)
+   print (" ")
+
+   print ("##############################################################")
+   print ("Which band do you want to analyze? ===========================")
+   print ("##############################################################") 
+   n_band = input (" "); n_band = int(n_band)
+   print (" ")
+
+if (escolha == -1 and len(inputs) == 0):
    print ("#######################################################################")  
    print ("Do you want to select over which orbitals the spin components =========")
    print ("(Sx|Sy|Sz) will be projected? =========================================")
@@ -98,6 +100,7 @@ if (escolha == -1):
       orb_io = input ("Orbitals_Spin  ").replace(':', ' ').replace('-', ' ').replace('*', ' *').split( )
       print (" ")
 
+if ((escolha == -1 and p_orb_spin == 1) or (len(inputs) != 0 and p_orb_spin == 1)):
       for i in range(len(orb_io)):
           if (orb_io[i] == 's' or orb_io[i] == 'S'): Orb_spin[0] = 1
           if (orb_io[i] == 'p' or orb_io[i] == 'P'): Orb_spin[1] = 1; Orb_spin[2] = 1; Orb_spin[3] = 1
@@ -122,7 +125,7 @@ if (escolha == -1):
           if (orb_io[i] == 'fzx2' or orb_io[i] == 'Fzx2' or orb_io[i] == 'FZX2'): Orb_spin[14] = 1
           if (orb_io[i] == 'fxx2' or orb_io[i] == 'Fxx2' or orb_io[i] == 'FXX2'): Orb_spin[15] = 1
 
-if (escolha == -1):
+if (escolha == -1 and len(inputs) == 0):
    print ("##############################################################") 
    print ("with respect to energy, would you like? ======================")
    print ("[0] Use the default energy value from DFT output =============")
@@ -131,25 +134,27 @@ if (escolha == -1):
    esc_fermi = input (" "); esc_fermi = int(esc_fermi)
    print (" ") 
 
-print ("##############################################################")
-print ("What is the number of Level Contours you want to obtain? =====")
-print ("##############################################################")
-n_contour = input (" "); n_contour = int(n_contour)
-print(" ")
+if (len(inputs) == 0):
+   print ("##############################################################")
+   print ("What is the number of Level Contours you want to obtain? =====")
+   print ("##############################################################")
+   n_contour = input (" "); n_contour = int(n_contour)
+   print(" ")
 
 if (n_contour <= 0):
    n_contour = 1
 
-print ("##############################################################")
-print ("Regarding the energies of the Level Contours: ================")
-print ("[0] Must be obtained automatically by code ===================")
-print ("[1] Must sweep a certain range of energy =====================")
-print ("[2] I want to specify each energy value manually =============")
-print ("##############################################################")
-tipo_contour = input (" "); tipo_contour = int(tipo_contour)
-print(" ")
+if (len(inputs) == 0):
+   print ("##############################################################")
+   print ("Regarding the energies of the Level Contours: ================")
+   print ("[0] Must be obtained automatically by code ===================")
+   print ("[1] Must sweep a certain range of energy =====================")
+   print ("[2] I want to specify each energy value manually =============")
+   print ("##############################################################")
+   tipo_contour = input (" "); tipo_contour = int(tipo_contour)
+   print(" ")
 
-if (tipo_contour == 1):
+if (tipo_contour == 1 and len(inputs) == 0):
    print ("##############################################################")
    print ("Choose the Energy range to be analyzed: ===================== ")
    print ("Type as in the examples below =============================== ")
@@ -163,7 +168,7 @@ if (tipo_contour == 1):
    energ_f = float(energ_f)
    print (" ")
 
-if (tipo_contour == 2):
+if (tipo_contour == 2 and len(inputs) == 0):
    #-------------------------
    levels_n = [0.0]*n_contour
    #-------------------------
@@ -184,8 +189,7 @@ if (tipo_contour == 2):
 
 #--------------------------------------------------------------------------   
 
-if (escolha == -1):
-
+if (escolha == -1 and len(inputs) == 0):
    print ("##############################################################")
    print ("What do you want to analyze? =================================")
    print ("[0] Analyze all ions in the lattice ==========================")
@@ -194,6 +198,8 @@ if (escolha == -1):
    esc_ions = input (" "); esc_ions = int(esc_ions)
    print (" ")
 
+if (escolha == -1):
+   #------------------
    if (esc_ions == 1):
 
       #-------------------------
@@ -212,6 +218,9 @@ if (escolha == -1):
       print ("################################################################")
       ion_range = input ("ions_ranges  ")
       print (" ")
+
+
+if (escolha == -1 or len(inputs) != 0):
       #----------------------------------------------------------------------------------------
       selected_ions = ion_range.replace(':', ' ').replace('-', ' ').replace('*', ' *').split( )
       loop = int(len(selected_ions)/2)
@@ -237,7 +246,7 @@ if (escolha == -1):
 
 #-----------------------------------------------------------------------------
 
-if (soma_1 == 2 or soma_2 == 2):
+if ((soma_1 == 2 or soma_2 == 2) and len(inputs) == 0):
    #----------------------------------   
    if (soma_2 == 2 and escolha == -1):
       print ("##############################################################")
@@ -263,12 +272,14 @@ if (soma_1 == 2 or soma_2 == 2):
    if (soma_1 == 2 and soma_2 == 2 and escolha == 1):
       Dimensao = 4
    #----------------------------------   
-     
+    
+if ((soma_1 == 2 or soma_2 == 2) and len(inputs) != 0):
+   #-----------------
    if (Dimensao < 4):
       if (dk[3] == 1 and dk[4] == 1): Plano_k = 1  #  kxky-plan
       if (dk[3] == 1 and dk[5] == 1): Plano_k = 2  #  kxkz-plan
       if (dk[4] == 1 and dk[5] == 1): Plano_k = 3  #  kykz-plan
-   
+   #-----------------
    if (Dimensao == 4):
       if (dk[0] == 1 and dk[1] == 1): Plano_k = 1  #  k1k2-plan
       if (dk[0] == 1 and dk[2] == 1): Plano_k = 2  #  k1k3-plan
@@ -276,27 +287,28 @@ if (soma_1 == 2 or soma_2 == 2):
 
 #-----------------------------------------------------------------------------
 
-print ("##############################################################")
-print ("How many figures should appear per second (fps) in the video? ")
-print ("tip 1: =======================================================")
-print ("Choose between 1 and 30 figures ==============================")
-print ("tip 2: =======================================================")
-print ("The greater the number of images and the greater the number of")
-print ("images per second (fps), the smoother the video.              ")
-print ("##############################################################")
-n_fig = input (" "); n_fig = int(n_fig)  
-print (" ")
-#-------------------------
-if (n_fig <= 0): n_fig = 1
-#-------------------------   
-save_png = 1
-save_pdf = 0
-save_eps = 0
-save_svg = 0
+if (len(inputs) == 0):
+  print ("##############################################################")
+  print ("How many figures should appear per second (fps) in the video? ")
+  print ("tip 1: =======================================================")
+  print ("Choose between 1 and 30 figures ==============================")
+  print ("tip 2: =======================================================")
+  print ("The greater the number of images and the greater the number of")
+  print ("images per second (fps), the smoother the video.              ")
+  print ("##############################################################")
+  n_fig = input (" "); n_fig = int(n_fig)  
+  print (" ")
+  #-------------------------
+  if (n_fig <= 0): n_fig = 1
+  #-------------------------   
+  save_png = 1
+  save_pdf = 0
+  save_eps = 0
+  save_svg = 0
 
 #-----------------------------------------------------------------------------
 
-if (escolha == -1):  
+if (escolha == -1 and len(inputs) == 0):  
 
    print ("##############################################################")
    print ("Choose the K-mesh grid (DxD) to be interpolated: =============")

{vasprocar-1.1.19.98 → vasprocar-1.1.19.100}/vasprocar.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.98
+Version: 1.1.19.100
 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-1.1.19.98 → vasprocar-1.1.19.100}/vasprocar.egg-info/SOURCES.txt

@@ -73,6 +73,7 @@ vasprocar/src/inputs/input.vasprocar.location
 vasprocar/src/inputs/input.vasprocar.locpot
 vasprocar/src/inputs/input.vasprocar.orbitals
 vasprocar/src/inputs/input.vasprocar.spin
+vasprocar/src/inputs/input.vasprocar.spin_video
 vasprocar/src/inputs/inputs.py
 vasprocar/src/inputs/inputs_files.py
 vasprocar/src/plot/_plot_settings.py