vasprocar 1.1.19.162__tar.gz → 1.1.19.164__tar.gz

vasprocar-1.1.19.164/MANIFEST.in

@@ -0,0 +1 @@
+recursive-include vasprocar/src *

{vasprocar-1.1.19.162/vasprocar.egg-info → vasprocar-1.1.19.164}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.162
+Version: 1.1.19.164
 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.
 Author: Augusto de Lelis Araujo and Renan da Paixao Maciel
 Author-email: augusto-lelis@outlook.com, renan.maciel@physics.uu.se

{vasprocar-1.1.19.162 → vasprocar-1.1.19.164}/setup.py

@@ -6,8 +6,9 @@ import json
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.162",
+    version = "1.1.19.164",
     packages=['vasprocar', 'vasprocar.src'],
+    include_package_data=True,
     entry_points={'console_scripts': ['vasprocar = vasprocar.__main__: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-1.1.19.162 → vasprocar-1.1.19.164}/vasprocar/__main__.py

@@ -15,7 +15,7 @@ print(f'{dir_vasprocar}')
 #------------------------
 
 def main():
-    version = '1.1.19.162'
+    version = '1.1.19.164'
     VASProcar_name = 'VASProcar version ' + version
 
     url_1 = 'https://pypi.org/project/vasprocar'

vasprocar-1.1.19.164/vasprocar/src/_QE/_info.py

@@ -0,0 +1,308 @@
+# VASProcar Copyright (C) 2023
+# GNU GPL-3.0 license
+
+#################################################################################
+# Analisando os arquivos scf.out | nscf.in | nscf.out | bands.in | filband_file #
+################ Buscando informacoes do Sistema ################################
+#################################################################################
+
+# Valor padrão de algumas tags ========================================
+energ_tot_all_electron = 0.0
+energ_tot = 0.0
+Efermi = -1000.0
+n_procar = 1  # ??????????????????
+lorbit = 10   # ??????????????????
+n_orb = 4     # Número de Orbitais
+ispin = 1
+SO = 1
+LNC = 1
+
+#======================================================================
+
+#------------------------------------------
+scf_out = open(dir_files + '/scf.out', "r")
+#------------------------------------------
+
+for i in range(20000):
+    #---------------------------------
+    VTemp = scf_out.readline().split()
+    #---------------------------------
+
+    if (len(VTemp) == 8 and VTemp[0] == 'highest' and VTemp[1] == 'occupied,'):
+       Efermi = ((float(VTemp[7]) - float(VTemp[6]))/2) + float(VTemp[6])     # Energia de Fermi do sistema
+                          
+    if (len(VTemp) == 6 and (VTemp[1] == 'Fermi' and VTemp[2] == 'energy')):
+       Efermi = float(VTemp[4])        # Energia de Fermi do sistema
+
+    if (len(VTemp) == 6 and (VTemp[1] == 'total' and VTemp[2] == 'energy')):
+       energ_tot = float(VTemp[4])     # Energia total do sistema
+
+    if (len(VTemp) == 6 and (VTemp[1] == 'all-electron' and VTemp[2] == 'energy')):
+       energ_tot_all_electron = float(VTemp[4])     # Energia total de todos os elétrons do sistema
+
+#--------------
+scf_out.close()
+#--------------
+
+#======================================================================
+
+#------------------------------------------
+nscf_in = open(dir_files + '/nscf.in', "r")
+#------------------------------------------
+
+for i in range(10000):
+    #--------------------------------
+    VTemp = nscf_in.readline()
+    VTemp = VTemp.replace('=', ' = ')
+    VTemp = VTemp.replace(',', ' , ')
+    VTemp = VTemp.replace("'", "")
+    VTemp = VTemp.split()
+    #--------------------------------
+                          
+    # if (len(VTemp) > 0 and VTemp[0] == 'nat'):
+    #    ni = int(VTemp[2])     # Numero de ions da rede
+                          
+    # if (len(VTemp) > 0 and VTemp[0] == 'ntyp'):
+    #    types = int(VTemp[2])  # Numero de diferentes tipos de ions da rede
+                          
+    if (len(VTemp) > 0 and VTemp[0] == 'nspin'):
+       ispin = int(VTemp[2])    # Variavel que determina se o calculo é spin polarizado ou não
+                          
+    if (len(VTemp) > 0 and VTemp[0] == 'lspinorb'):
+       VTemp[2] = VTemp[2].replace('.', '')
+       if (VTemp[2][0] == 't' or VTemp[2][0] == 'T'):
+          SO = 2                # Variavel que informa se o cálculo possui acoplamento spin-orbita ou não
+          LNC = 2
+
+#--------------
+nscf_in.close()
+#--------------
+
+#======================================================================
+
+#--------------------------------------------
+nscf_out = open(dir_files + '/nscf.out', "r")
+#--------------------------------------------
+                                
+for line in nscf_out:   
+    if 'unit-cell' in line: 
+       break
+
+VTemp = nscf_out.readline().split()
+ni = int(VTemp[4])            # Numero de ions da rede
+
+VTemp = nscf_out.readline().split()
+types = int(VTemp[5])         # Numero de diferentes tipos de ions da rede
+
+VTemp = nscf_out.readline().split()
+n_eletrons = float(VTemp[4])  # Numero de elétrons
+
+VTemp = nscf_out.readline().split()
+nb = int(VTemp[4])   # Numero de bandas
+nb = nb*ispin        # ????????????????
+
+#----------------------------------------------------------------------
+
+test = 'null'
+
+while (test != 'celldm(1)='):    
+      VTemp = nscf_out.readline().split()
+      if (len(VTemp) == 6):
+         test = str(VTemp[0]) 
+
+cell_1 = float(VTemp[1]); cell_2 = float(VTemp[3]); cell_3 = float(VTemp[5]) 
+
+VTemp = nscf_out.readline().split()
+cell_4 = float(VTemp[1]); cell_5 = float(VTemp[3]); cell_6 = float(VTemp[5])
+
+Parametro = cell_1
+
+VTemp = nscf_out.readline()
+VTemp = nscf_out.readline()
+
+A1 = nscf_out.readline().split()
+A1x = float(A1[3]); A1y = float(A1[4]); A1z = float(A1[5])  # Leitura das coordenadas (X, Y, Z) do vetor primitivo (A1) da celula unitaria no espaco real
+
+A2 = nscf_out.readline().split()
+A2x = float(A2[3]); A2y = float(A2[4]); A2z = float(A2[5])  # Leitura das coordenadas (X, Y, Z) do vetor primitivo (A2) da celula unitaria no espaco real
+
+A3 = nscf_out.readline().split()
+A3x = float(A3[3]); A3y = float(A3[4]); A3z = float(A3[5])  # Leitura das coordenadas (X, Y, Z) do vetor primitivo (A3) da celula unitaria no espaco real
+
+#----------------------------------------------------------------------
+
+VTemp = nscf_out.readline()
+VTemp = nscf_out.readline()
+
+B1  = nscf_out.readline().split()
+B1x = float(B1[3]); B1y = float(B1[4]); B1z = float(B1[5])  # Leitura das coordenadas (Kx, Ky, Kz) do vetor primitivo (B1) da 1º Zona de Brillouin no espaço recíproco
+
+B2  = nscf_out.readline().split()
+B2x = float(B2[3]); B2y = float(B2[4]); B2z = float(B2[5])  # Leitura das coordenadas (Kx, Ky, Kz) do vetor primitivo (B2) da 1º Zona de Brillouin no espaço recíproco
+
+B3  = nscf_out.readline().split()
+B3x = float(B3[3]); B3y = float(B3[4]); B3z = float(B3[5])  # Leitura das coordenadas (Kx, Ky, Kz) do vetor primitivo (B3) da 1º Zona de Brillouin no espaço recíproco
+
+#----------------------------------------------------------------------    
+                            
+for line in nscf_out:   
+    if 'site' in line: 
+       break 
+
+rotulo = [0]*(ni+1)
+rotulo_temp = [0]*(ni+1)                              
+
+for i in range(1,(ni+1)):
+    VTemp = nscf_out.readline().split()
+    rotulo[i] = VTemp[1]  # Obtenção dos rótulos para cada ion da rede
+
+#----------------------------------------------------------------------  
+
+test = 'null'
+
+while (test == 'number'):
+      #----------------------------------------------
+      VTemp = nscf_out.readline().replace('=', ' = ')
+      VTemp = VTemp.split()
+      #--------------------
+      if (len(VTemp) > 6):
+         test = str(VTemp[0])
+         nk = int(VTemp[5])
+
+#---------------
+nscf_out.close()
+#---------------
+
+#======================================================================
+
+#-------------------------------------------
+bands = open(dir_files + '/' + filband, "r")
+#-------------------------------------------
+
+#--------------------------------
+VTemp = bands.readline()
+VTemp = VTemp.replace('=', ' = ')
+VTemp = VTemp.replace(',', ' , ')
+VTemp = VTemp.replace('/', ' / ')
+VTemp = VTemp.split()
+#--------------------------------
+
+nb = int(VTemp[3])  # Numero de bandas
+nb = nb*ispin       # ??????????????????
+nk = int(VTemp[7])  # Numero de pontos-k 
+
+#------------
+bands.close()
+#------------
+
+#======================================================================
+
+#--------------------------------------------------------
+inform = open(dir_files + '/output/informacoes.txt', "w")
+#--------------------------------------------------------
+
+inform.write(" \n")
+inform.write("############################################################## \n")
+inform.write(f'# {VASProcar_name} \n')
+inform.write(f'# {url_1} \n')
+inform.write(f'# {url_2} \n')
+inform.write("############################################################## \n")
+inform.write(" \n")
+
+inform.write("------------------------------------------------------ \n")
+
+if (SO == 1):
+   inform.write("LSORBIT = .FALSE. (Calculo sem acoplamento SO) \n")
+if (SO == 2):
+   inform.write("LSORBIT = .TRUE. (Calculo com acoplamento SO) \n")
+
+inform.write("------------------------------------------------------ \n")
+
+# if (n_procar == 1): inform.write(f'nº Pontos-k = {nk};  nº Bandas = {nb} \n')
+# if (n_procar > 1):  inform.write(f'nº Pontos-k = {nk*n_procar} (nº PROCARs = {n_procar});  nº Bandas = {nb} \n')   
+
+inform.write(f'nº Pontos-k = {nk};  nº Bandas = {nb} \n')
+inform.write(f'nº ions = {ni};  nº eletrons = {n_eletrons} \n')
+
+inform.write("----------------------------------------------------- \n")
+inform.write(f'ISPIN = {ispin} ')
+if (ispin == 1): inform.write("(sem polarizacao de spin) \n")
+if (ispin == 4): inform.write("(com polarizacao de spin) \n")
+inform.write("----------------------------------------------------- \n")
+
+if (Efermi != -1000.0):
+   inform.write(f'Energia de fermi = {Efermi} eV \n')
+   inform.write("----------------------------------------------------- \n")
+
+#------------------------------------------------------------------------------
+# inform.write(f'Ultima Banda ocupada = {n1_valencia} \n')
+# inform.write(f'Primeira Banda vazia = {n1_conducao} \n')
+# if (kp1 == kp2):
+#    inform.write(f'GAP (direto) = {GAP:.4f} eV  -  Kpoint {kp1} \n')
+# if (kp1 != kp2):
+# inform.write(f'GAP (indireto) = {GAP:.4f} eV  //  Kpoints {kp1} e {kp2} \n')
+# inform.write("---------------------------------------------------- \n")
+#------------------------------------------------------------------------------
+
+if (energ_tot_all_electron != 0.0):
+   inform.write(f'total all-electron energy = {(energ_tot_all_electron/13.605684958731):.6f} eV ({(energ_tot_all_electron):.6f} Ry) \n')
+if (energ_tot != 0.0):
+   inform.write(f'total energy = {(energ_tot/13.605684958731):.6f} eV  ({(energ_tot):.6f} Ry) \n')
+inform.write("----------------------------------------------------- \n")
+
+# inform.write(" \n")
+# inform.write("################# Magnetizacao: ##################### \n")
+# inform.write(f'Eixo X:  total = {mag_tot_x:.4f} \n')
+# inform.write(f'Eixo Y:  total = {mag_tot_y:.4f} \n')
+# inform.write(f'Eixo Z:  total = {mag_tot_z:.4f} \n')
+# inform.write("##################################################### \n")
+
+#-----------------------------------------------------------------------
+
+param_angs = (Parametro/1.8897259886)
+V_real  = A1x*((A2y*A3z) - (A2z*A3y))      # I just divide this sum into three parts, since it is very long, and it exceeded the length of the line.
+V_real += A1y*((A2z*A3x) - (A2x*A3z))
+V_real += A1z*((A2x*A3y) - (A2y*A3x))
+V_real1  =  abs(V_real*(param_angs**3));  V_real1  = round(V_real1, 6)      # Cell volume in real space (in Angs^3)
+V_real2  =  abs(V_real*(Parametro**3));   V_real2  = round(V_real2, 6)      # Cell volume in real space (in Bohr^3)
+
+#-----------------------------------------------------------------------
+
+inform.write(" \n")
+inform.write("***************************************************** \n")
+inform.write("Vetores Primitivos da Rede Cristalina *************** \n")
+inform.write(f'Param. = {(Parametro/1.8897259886):.6f} Angs.  ({Parametro:.6f} Bohr|a.u.) \n')
+inform.write(f'A1 = Param.({(A1x):12.9f}, {(A1y):12.9f}, {(A1z):12.9f}) \n')
+inform.write(f'A2 = Param.({(A2x):12.9f}, {(A2y):12.9f}, {(A2z):12.9f}) \n')
+inform.write(f'A3 = Param.({(A3x):12.9f}, {(A3y):12.9f}, {(A3z):12.9f}) \n')
+inform.write(f'Volume = {V_real1} Angs^3  ({V_real2} Bohr|a.u.^3) \n')
+inform.write("***************************************************** \n")
+inform.write(" \n")
+
+#-----------------------------------------------------------------------
+
+dpi = 2*3.1415926535897932384626433832795
+param_angs = (Parametro/1.8897259886)
+V_rec  = B1x*((B2y*B3z) - (B2z*B3y))      # I just divide this sum into three parts, since it is very long, and it exceeded the length of the line.
+V_rec += B1y*((B2z*B3x) - (B2x*B3z))
+V_rec += B1z*((B2x*B3y) - (B2y*B3x))
+V_rec1  = abs(V_rec*((dpi/param_angs)**3));  V_rec1  = round(V_rec1, 6)      # Cell volume in reciprocal space (in Angs^-3)
+V_rec2  = abs(V_rec*((dpi/Parametro)**3));   V_rec2  = round(V_rec2, 6)      # Cell volume in real space (in Bohr^3)
+
+#-----------------------------------------------------------------------
+
+inform.write("***************************************************** \n")
+inform.write("Vetores Primitivos da Rede Reciproca **************** \n")
+inform.write(f'Param. = {(Parametro/1.8897259886):.6f} Angs.  ({Parametro:.6f} Bohr|a.u.) \n')
+inform.write(f'B1 = 2pi/Param.({(B1x):11.8f}, {(B1y):11.8f}, {(B1z):11.8f}) \n')
+inform.write(f'B2 = 2pi/Param.({(B2x):11.8f}, {(B2y):11.8f}, {(B2z):11.8f}) \n')
+inform.write(f'B3 = 2pi/Param.({(B3x):11.8f}, {(B3y):11.8f}, {(B3z):11.8f}) \n')
+inform.write(f'Volume = {V_rec1} Angs^-3  ({V_rec2} Bohr|a.u.^-3) \n')
+inform.write("***************************************************** \n")
+inform.write(" \n")
+
+#-----------------------------------------------------------------------
+
+#-------------
+inform.close()
+#-------------