vasprocar 1.1.19.152__tar.gz → 1.1.19.154__tar.gz

{vasprocar-1.1.19.152/vasprocar.egg-info → vasprocar-1.1.19.154}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.152
+Version: 1.1.19.154
 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-1.1.19.152 → vasprocar-1.1.19.154}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.152",
+    version = "1.1.19.154",
     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-1.1.19.152 → vasprocar-1.1.19.154}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.152'
+version = '1.1.19.154'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.152 → vasprocar-1.1.19.154}/vasprocar/src/_VASP/_info.py

@@ -170,16 +170,8 @@ if (ispin == 1):
    # This check also does not make sense for metallic system --------------
    #-----------------------------------------------------------------------
 
-   VTemp = outcar.readline().split()
-   VTemp = outcar.readline().split()
-   VTemp = outcar.readline().split()
-
-   if ((len(VTemp) >= 3) and (VTemp[0] == 'Fermi')):
-      Efermi = float(VTemp[2])
-      VTemp = outcar.readline()
-   if ((len(VTemp) >= 3) and (VTemp[0] == 'val.')):  VTemp = outcar.readline().split()
-   if ((len(VTemp) >= 3) and (VTemp[0] == 'cond.')):  VTemp = outcar.readline().split()
-   if ((len(VTemp) >= 3) and (VTemp[0] == 'fundamental')):  VTemp = outcar.readline().split()
+   VTemp = outcar.readline(); VTemp = outcar.readline().split()
+   
    if ((len(VTemp) >= 3) and (VTemp[0] == 'Fermi')):
       Efermi = float(VTemp[2])
       VTemp = outcar.readline()
@@ -190,20 +182,10 @@ if (ispin == 1):
 
    for i in range(nk):
        number += 1
-
-       #-------------------------------------------------------------
-       if (i == 0 and (len(VTemp) >= 3) and (VTemp[0] != 'k-point')):
-          VTemp = outcar.readline()
-          VTemp = outcar.readline()
-       #-------------------------------------------------------------
-       if (i == 0 and (len(VTemp) >= 3) and (VTemp[0] == 'k-point')):
-          VTemp = outcar.readline()
-       #---------------------------
-       if (i > 0):
-          VTemp = outcar.readline()
-          VTemp = outcar.readline()
-       #---------------------------
-
+       #------------------------
+       VTemp = outcar.readline()
+       VTemp = outcar.readline()
+       #------------------------
        for j in range(nb):
            VTemp = outcar.readline().split()
            n1 = int(VTemp[0])
@@ -219,7 +201,13 @@ if (ispin == 1):
                  maior_n2 = n2
                  n1_conducao = n1
                  kp2 = number
-           GAP = (maior_n2 - menor_n2)
+
+           if (maior_n2 > menor_n2):
+              GAP = (maior_n2 - menor_n2)
+           if (maior_n2 < menor_n2):
+              GAP = (menor_n2 - maior_n2)
+              GAP = 0.0
+
        VTemp = outcar.readline() 
 
    if (n_procar == 1):
@@ -229,9 +217,11 @@ if (ispin == 1):
       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')
-
+      if (maior_n2 > menor_n2):
+         if (kp1 == kp2): inform.write(f'GAP (direct) = {GAP:.4f} eV \n')
+         if (kp1 != kp2): inform.write(f'GAP (indirect) = {GAP:.4f} eV \n')
+      if (maior_n2 < menor_n2):
+         inform.write(f'GAP (No Gap) = 0.0 eV \n')
       inform.write("---------------------------------------------------- \n")
 
 #==========================================================================

{vasprocar-1.1.19.152 → vasprocar-1.1.19.154/vasprocar.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.152
+Version: 1.1.19.154
 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