vasprocar 1.1.19.122__tar.gz → 1.1.19.123__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Potentially problematic release.

This version of vasprocar might be problematic. Click here for more details.

Files changed (118) hide show
  1. {vasprocar-1.1.19.122/vasprocar.egg-info → vasprocar-1.1.19.123}/PKG-INFO +1 -1
  2. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/setup.py +1 -1
  3. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/__main__.py +1 -1
  4. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/_nscf.py +2 -1
  5. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/spin_texture_contour_video.py +4 -9
  6. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123/vasprocar.egg-info}/PKG-INFO +1 -1
  7. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/LICENSE.txt +0 -0
  8. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/README.md +0 -0
  9. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/setup.cfg +0 -0
  10. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/__init__.py +0 -0
  11. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/_info.py +0 -0
  12. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/_info_b.py +0 -0
  13. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/_label.py +0 -0
  14. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/_nscf.py +0 -0
  15. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/_var_kpoints.py +0 -0
  16. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum.py +0 -0
  17. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum_grace.py +0 -0
  18. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/contribuicao.py +0 -0
  19. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/dos_pdos_ldos.py +0 -0
  20. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos.py +0 -0
  21. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  22. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  23. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos.py +0 -0
  24. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  25. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/kpoints_2D_3D.py +0 -0
  26. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_QE/projecao_angular_momentum.py +0 -0
  27. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/_info.py +0 -0
  28. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/_info_b.py +0 -0
  29. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/_label.py +0 -0
  30. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/_var_kpoints.py +0 -0
  31. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/chgcar.py +0 -0
  32. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/contcar_info.py +0 -0
  33. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/contribuicao.py +0 -0
  34. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/dielectric_function.py +0 -0
  35. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/dos_pdos_ldos.py +0 -0
  36. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/dos_pdos_ldos_[polarizado].py +0 -0
  37. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/kpoints_2D_3D.py +0 -0
  38. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/parchg.py +0 -0
  39. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/poscar_replace.py +0 -0
  40. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/postar_combination.py +0 -0
  41. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/potencial.py +0 -0
  42. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/wave_function.py +0 -0
  43. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_dft.py +0 -0
  44. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_dft2kp.py +0 -0
  45. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_loop.py +0 -0
  46. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_settings.py +0 -0
  47. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_update.py +0 -0
  48. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/bandas_2D.py +0 -0
  49. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/bandas_3D.py +0 -0
  50. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/bandas_4D.py +0 -0
  51. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/correction_file.py +0 -0
  52. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/etc/BibTeX.dat +0 -0
  53. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/etc/DOI.png +0 -0
  54. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/etc/Greek_alphabet.jpg +0 -0
  55. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/fermi_surface.py +0 -0
  56. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/inputs/input.vasprocar.bands +0 -0
  57. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/inputs/input.vasprocar.chgcar +0 -0
  58. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/inputs/input.vasprocar.dos +0 -0
  59. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/inputs/input.vasprocar.location +0 -0
  60. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/inputs/input.vasprocar.locpot +0 -0
  61. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/inputs/input.vasprocar.orbitals +0 -0
  62. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/inputs/input.vasprocar.spin +0 -0
  63. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/inputs/input.vasprocar.spin_video +0 -0
  64. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/inputs/inputs.py +0 -0
  65. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/inputs/inputs_files.py +0 -0
  66. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/level_countour.py +0 -0
  67. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/orbital_texture.py +0 -0
  68. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/orbital_texture_vector.py +0 -0
  69. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_bandas_2D.py +0 -0
  70. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_chgcar.py +0 -0
  71. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_dielectric_function.py +0 -0
  72. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos.py +0 -0
  73. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  74. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  75. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_parchg.py +0 -0
  76. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_potencial.py +0 -0
  77. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_projecao_localizacao.py +0 -0
  78. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_projecao_orbitais.py +0 -0
  79. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_projecao_psi.py +0 -0
  80. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_projecao_spin.py +0 -0
  81. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/Grace/plot_wave_function.py +0 -0
  82. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/_plot_settings.py +0 -0
  83. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_bandas_2D.py +0 -0
  84. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_bandas_3D_matplotlib.py +0 -0
  85. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_bandas_3D_plotly.py +0 -0
  86. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_bandas_4D_plotly.py +0 -0
  87. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_chgcar.py +0 -0
  88. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_dielectric_function.py +0 -0
  89. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_dos_pdos_ldos.py +0 -0
  90. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  91. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_fermi_surface.py +0 -0
  92. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_level_countour.py +0 -0
  93. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_orbital_texture.py +0 -0
  94. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_orbital_texture_vector.py +0 -0
  95. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_parchg.py +0 -0
  96. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_potencial.py +0 -0
  97. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_projecao_localizacao.py +0 -0
  98. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_projecao_orbitais.py +0 -0
  99. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_projecao_psi.py +0 -0
  100. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_projecao_spin.py +0 -0
  101. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_spin_texture_2D.py +0 -0
  102. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_spin_texture_3D.py +0 -0
  103. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_spin_texture_4D.py +0 -0
  104. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_spin_texture_4D_[iso].py +0 -0
  105. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_spin_texture_contour.py +0 -0
  106. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_spin_texture_contour_video.py +0 -0
  107. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/plot/plot_wave_function.py +0 -0
  108. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/projecao_localizacao.py +0 -0
  109. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/projecao_orbitais.py +0 -0
  110. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/projecao_psi.py +0 -0
  111. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/projecao_spin.py +0 -0
  112. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/spin_texture.py +0 -0
  113. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/spin_texture_contour.py +0 -0
  114. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar.egg-info/SOURCES.txt +0 -0
  115. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar.egg-info/dependency_links.txt +0 -0
  116. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar.egg-info/entry_points.txt +0 -0
  117. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar.egg-info/requires.txt +0 -0
  118. {vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar.egg-info/top_level.txt +0 -0
{vasprocar-1.1.19.122/vasprocar.egg-info → vasprocar-1.1.19.123}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.122
3
+ Version: 1.1.19.123
4
4
  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.
5
5
  Home-page: https://doi.org/10.5281/zenodo.6343960
6
6
  Download-URL: https://doi.org/10.5281/zenodo.6343960
{vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/setup.py RENAMED
@@ -6,7 +6,7 @@ from typing import Optional
6
6
 
7
7
  setup(
8
8
  name = "vasprocar",
9
- version = "1.1.19.122",
9
+ version = "1.1.19.123",
10
10
  entry_points={'console_scripts': ['vasprocar = vasprocar:main']},
11
11
  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.",
12
12
  author = "Augusto de Lelis Araujo and Renan da Paixao Maciel",
{vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/__main__.py RENAMED
@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
14
14
  print(f'{dir_vasprocar}')
15
15
  #------------------------
16
16
 
17
- version = '1.1.19.122'
17
+ version = '1.1.19.123'
18
18
  VASProcar_name = 'VASProcar version ' + version
19
19
 
20
20
  url_1 = 'https://pypi.org/project/vasprocar'
{vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/_VASP/_nscf.py RENAMED
@@ -167,7 +167,8 @@ for wp in range(1, (n_procar+1)):
167
167
  porc = (point_k/nk)*100
168
168
 
169
169
  if (porc >= temp):
170
- print(f'\rAnalyzed {porc:>3,.0f}%', end='')
170
+ # print(f'\rAnalyzed {porc:>3,.0f}%', end='') # informação imprimida sempre na mesma linha
171
+ print(f'Analyzed {porc:>3,.0f}%') # informação imprimida em linhas consecutivas
171
172
  number += 1
172
173
  if (number == 1):
173
174
  temp = 10.0
{vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/vasprocar/src/spin_texture_contour_video.py RENAMED
@@ -37,10 +37,6 @@ execute_python_file(filename = DFT + '_var_kpoints.py')
37
37
  soma_1 = dk[0] + dk[1] + dk[2]
38
38
  soma_2 = dk[3] + dk[4] + dk[5]
39
39
 
40
- print(f'soma_1 = {soma_1}')
41
- print(f'soma_2 = {soma_2}')
42
- print(f'dk = {dk}')
43
-
44
40
  if (soma_1 != 2 and soma_2 != 2):
45
41
  print ("============================================================")
46
42
  print ("!!! ERROR !!! ")
@@ -300,15 +296,14 @@ if ((soma_1 == 2 or soma_2 == 2) and len(inputs) == 0):
300
296
  #----------------------------------
301
297
  if (soma_1 == 2 and soma_2 == 2 and escolha == 1):
302
298
  Dimensao = 4
303
- #----------------------------------
304
-
305
- if ((soma_1 == 2 or soma_2 == 2) and len(inputs) != 0):
306
- #-----------------
299
+
300
+ if (soma_1 == 2 or soma_2 == 2):
301
+ #----------------------------------
307
302
  if (Dimensao < 4):
308
303
  if (dk[3] == 1 and dk[4] == 1): Plano_k = 1 # kxky-plan
309
304
  if (dk[3] == 1 and dk[5] == 1): Plano_k = 2 # kxkz-plan
310
305
  if (dk[4] == 1 and dk[5] == 1): Plano_k = 3 # kykz-plan
311
- #-----------------
306
+ #----------------------------------
312
307
  if (Dimensao == 4):
313
308
  if (dk[0] == 1 and dk[1] == 1): Plano_k = 1 # k1k2-plan
314
309
  if (dk[0] == 1 and dk[2] == 1): Plano_k = 2 # k1k3-plan
{vasprocar-1.1.19.122 → vasprocar-1.1.19.123/vasprocar.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.122
3
+ Version: 1.1.19.123
4
4
  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.
5
5
  Home-page: https://doi.org/10.5281/zenodo.6343960
6
6
  Download-URL: https://doi.org/10.5281/zenodo.6343960
{vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/README.md RENAMED
File without changes
{vasprocar-1.1.19.122 → vasprocar-1.1.19.123}/setup.cfg RENAMED
File without changes