vasprocar 1.1.19.131__tar.gz → 1.1.19.132__tar.gz

{vasprocar-1.1.19.131/vasprocar.egg-info → vasprocar-1.1.19.132}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.131
+Version: 1.1.19.132
 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-1.1.19.131 → vasprocar-1.1.19.132}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.131",
+    version = "1.1.19.132",
     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-1.1.19.131 → vasprocar-1.1.19.132}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.131'
+version = '1.1.19.132'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.131 → vasprocar-1.1.19.132}/vasprocar/src/spin_texture_contour_video.py

@@ -383,8 +383,6 @@ execute_python_file(filename = DFT + '_nscf.py')
 bandas = np.loadtxt(dir_files + '/output/Bandas.dat') 
 bandas.shape
 
-energia = bandas[:,n_band]
-
 #----------------------------------------------------------------------------
 inform = open(dir_files + '/output/informacoes.txt', "r")
 spin = open(dir_files + '/output/Spin.dat', "r")
@@ -405,17 +403,21 @@ for i in range (n_procar*nk):
     k1 = float(VTemp[1]); k2 = float(VTemp[2]); k3 = float(VTemp[3])
     kx = float(VTemp[4]); ky = float(VTemp[5]); kz = float(VTemp[6])
 
+    if (Dimensao != 4): spin_texture .write(f'{kx} {ky} {kz} \n')      
+    if (Dimensao == 4): spin_texture .write(f'{k1} {k2} {k3} \n')
+
     for j in range (1,(nb+1)):
+        #------------------------------
         VTemp = spin.readline().split()
-        if (j == n_band):
-           Sx = float(VTemp[2]) + float(VTemp[3])
-           Sy = float(VTemp[4]) + float(VTemp[5])
-           Sz = float(VTemp[6]) + float(VTemp[7])
-
-    if (Dimensao != 4):
-       spin_texture .write(f'{kx} {ky} {kz} {energia[i]} {Sx} {Sy} {Sz} \n')      
-    if (Dimensao == 4):
-       spin_texture .write(f'{k1} {k2} {k3} {energia[i]} {Sx} {Sy} {Sz} \n')
+        #------------------------------
+        energia = float(VTemp[1])
+        Sx = float(VTemp[2]) + float(VTemp[3])
+        Sy = float(VTemp[4]) + float(VTemp[5])
+        Sz = float(VTemp[6]) + float(VTemp[7])
+        #------------------------------------------------
+        spin_texture .write(f'{energia} {Sx} {Sy} {Sz} ')
+        #------------------------------------------------      
+    spin_texture .write(f' \n')   
 
 #-------------------
 inform.close()

{vasprocar-1.1.19.131 → vasprocar-1.1.19.132/vasprocar.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.131
+Version: 1.1.19.132
 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