vasprocar 1.1.19.102__tar.gz → 1.1.19.103__tar.gz

{vasprocar-1.1.19.102 → vasprocar-1.1.19.103}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.102
+Version: 1.1.19.103
 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-1.1.19.102 → vasprocar-1.1.19.103}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.102",
+    version = "1.1.19.103",
     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-1.1.19.102 → vasprocar-1.1.19.103}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.102'
+version = '1.1.19.103'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.102 → vasprocar-1.1.19.103}/vasprocar/src/_VASP/_nscf.py

@@ -12,17 +12,21 @@ inform = open(dir_files + '/output/informacoes.txt', "a")
 file_bands = open(dir_files + '/output/Bandas.dat', "w")
 #-------------------------------------------------------------------------
 if (read_orb == 1):
-   file_orb = open(dir_files + '/output/Orbitais.dat', "a")
+   file_orb = open(dir_files + '/output/Orbitais.dat', "w")
+   file_orb.close()
 #-------------------------------------------------------------------------
 if (read_spin == 1):
-   file_spin = open(dir_files + '/output/Spin.dat', "a")
+   file_spin = open(dir_files + '/output/Spin.dat', "w")
+   file_spin.close()
 #-------------------------------------------------------------------------
 if (read_psi == 1):
-   file_psi = open(dir_files + '/output/Psi/Psi.dat', "a")
+   file_psi = open(dir_files + '/output/Psi/Psi.dat', "w")
+   file_psi.close()
    psi = [0.0]*(6+1)
 #-------------------------------------------------------------------------
 if (read_reg == 1):
-   file_reg = open(dir_files + '/output/Localizacao/Localizacao.dat', 'a')
+   file_reg = open(dir_files + '/output/Localizacao/Localizacao.dat', 'w')
+   file_reg.close()
    reg = [0.0]*(6+1)
 #-------------------------------------------------------------------------
 
@@ -112,6 +116,13 @@ for i in range (1,(loop+1)):
 
 for wp in range(1, (n_procar+1)):
 
+    #----------------------------------------------------------------------------
+    if (read_orb  == 1): file_orb  = open(dir_files + '/output/Orbitais.dat', "a")
+    if (read_spin == 1): file_spin = open(dir_files + '/output/Spin.dat', "a")
+    if (read_psi  == 1): file_psi  = open(dir_files + '/output/Psi/Psi.dat', "a")
+    if (read_reg  == 1): file_reg  = open(dir_files + '/output/Localizacao/Localizacao.dat', 'a')
+    #--------------------------------------------------------------------------------------------
+
     try: f = open(dir_files + '/PROCAR'); f.close(); teste = 'sim'
     except: teste = 'nao'   
    
@@ -590,19 +601,12 @@ for wp in range(1, (n_procar+1)):
 
     #-------------
     procar.close()
-    #------------------
-    if (read_orb == 1):
-       file_orb.close()
-    #-------------------
-    if (read_spin == 1):
-       file_spin.close()
-    #-------------------
-    if (read_psi == 1):
-       file_psi.close()
-    #------------------
-    if (read_reg == 1):
-       file_reg.close()
-    #-------------------
+    #------------------------------------
+    if (read_orb  == 1): file_orb.close()
+    if (read_spin == 1): file_spin.close()
+    if (read_psi  == 1): file_psi.close()
+    if (read_reg  == 1): file_reg.close()
+    #------------------------------------
 
 ##########################################################################################
 ### End of the PROCAR files Loop #########################################################

{vasprocar-1.1.19.102 → vasprocar-1.1.19.103}/vasprocar.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.102
+Version: 1.1.19.103
 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