vasprocar 1.1.19.104__tar.gz → 1.1.19.105__tar.gz

{vasprocar-1.1.19.104/vasprocar.egg-info → vasprocar-1.1.19.105}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.104
+Version: 1.1.19.105
 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-1.1.19.104 → vasprocar-1.1.19.105}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.104",
+    version = "1.1.19.105",
     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-1.1.19.104 → vasprocar-1.1.19.105}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.104'
+version = '1.1.19.105'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.104 → vasprocar-1.1.19.105}/vasprocar/src/_VASP/_info.py

@@ -174,7 +174,7 @@ if (ispin == 1):
    
    if ((len(VTemp) >= 3) and (VTemp[0] == 'Fermi')):
       Efermi = float(VTemp[2])
-      VTemp = outcar.readline()
+      VTemp = outcar.readline(); VTemp = outcar.readline(); 
 
    menor_n2 = -1000.0
    maior_n2 = +1000.0
@@ -213,9 +213,77 @@ if (ispin == 1):
       if (kp1 == kp2): inform.write(f'GAP (direct) = {GAP:.4f} eV \n')
       if (kp1 != kp2): inform.write(f'GAP (indirect) = {GAP:.4f} eV \n')
 
-
       inform.write("---------------------------------------------------- \n")
 
+#==========================================================================
+
+if (ispin == 2):
+   for nspin in range(1,(2+1)):
+ 
+      #-----------------------------------------------------------------------
+      # Checking which bands correspond to the valence and conduction bands --
+      # as well as the respective energy gap ---------------------------------
+      # ----------------------------------------------------------------------
+      # This check only makes sense for calculations performed in a single ---
+      # step (n_procar = 1), since the analyzed OUTCAR file may or may not --- 
+      # contain the lowest GAP region of the system --------------------------
+      # ----------------------------------------------------------------------
+      # This check also does not make sense for metallic system --------------
+      #-----------------------------------------------------------------------
+
+      if (nspin == 1):
+         VTemp = outcar.readline(); VTemp = outcar.readline().split()
+         if ((len(VTemp) >= 3) and (VTemp[0] == 'Fermi')): Efermi = float(VTemp[2])
+         #-------------------------------------------------------------------------
+         menor_n2 = -1000.0
+         maior_n2 = +1000.0 
+         #------------------
+
+      if (nspin == 1):
+         number = 0
+         VTemp = outcar.readline(); VTemp = outcar.readline(); VTemp = outcar.readline()
+      if (nspin == 2):
+         number = 0
+         VTemp = outcar.readline(); VTemp = outcar.readline(); VTemp = outcar.readline(); VTemp = outcar.readline()     
+
+      for i in range(nk):
+          number += 1
+
+          VTemp = outcar.readline()
+          VTemp = outcar.readline()
+          for j in range(nb):
+              VTemp = outcar.readline().split()
+              if (nspin == 1): n1 = int(VTemp[0])
+              if (nspin == 2): n1 = int(VTemp[0]) + nb
+              n2 = float(VTemp[1])
+              n3 = float(VTemp[2])
+              if (n3 > 0.0):
+                 if (n2 > menor_n2):
+                    menor_n2 = n2
+                    n1_valencia = n1
+                    kp1 = number
+              if (n3 == 0.0):
+                 if (n2 < maior_n2):
+                    maior_n2 = n2
+                    n1_conducao = n1
+                    kp2 = number
+              GAP = (maior_n2 - menor_n2)
+          VTemp = outcar.readline() 
+
+      if (n_procar == 1):
+         if (n1_valencia <= nb): inform.write(f'Last band occuped = {n1_valencia}up \n')
+         if (n1_valencia > nb):  inform.write(f'Last band occuped = {n1_valencia -nb}dw \n')
+         if (n1_conducao <= nb): inform.write(f'First band empty = {n1_conducao}up \n')
+         if (n1_conducao > nb):  inform.write(f'First band empty = {n1_conducao -nb}dw \n')
+         #---------------------------------------------------
+         inform.write(f'Valence band maximum (VBM)    = {maior_n2} eV  -  k-point {kp2} \n')
+         inform.write(f'Conduction band minimum (CBM) = {menor_n2} eV  -  k-point {kp1} \n')
+         #---------------------------------------------------------------
+         if (kp1 == kp2): inform.write(f'GAP (direct) = {GAP:.4f} eV \n')
+         if (kp1 != kp2): inform.write(f'GAP (indirect) = {GAP:.4f} eV \n')
+
+         inform.write("---------------------------------------------------- \n")
+
 #=======================================================================
 
 inform.write(f'Fermi energy = {Efermi} eV \n')

{vasprocar-1.1.19.104 → vasprocar-1.1.19.105}/vasprocar/src/_VASP/_info_b.py

@@ -266,6 +266,7 @@ palavra2 = 'reached'
 for line in outcar:
     number += 1
     if (palavra1 or palavra2)  in line:
+       Efermi_check = 1
        break
 #-------------
 outcar.close()

{vasprocar-1.1.19.104 → vasprocar-1.1.19.105/vasprocar.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.104
+Version: 1.1.19.105
 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