vasprocar 1.1.19.109__tar.gz → 1.1.19.111__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-1.1.19.109/vasprocar.egg-info → vasprocar-1.1.19.111}/PKG-INFO +1 -1
  2. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/setup.py +1 -1
  3. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/__main__.py +1 -1
  4. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/_info.py +19 -20
  5. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111/vasprocar.egg-info}/PKG-INFO +1 -1
  6. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/LICENSE.txt +0 -0
  7. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/README.md +0 -0
  8. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/setup.cfg +0 -0
  9. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/__init__.py +0 -0
  10. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/_info.py +0 -0
  11. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/_info_b.py +0 -0
  12. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/_label.py +0 -0
  13. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/_nscf.py +0 -0
  14. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/_var_kpoints.py +0 -0
  15. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum.py +0 -0
  16. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/angular_momentum_plot/plot_projecao_angular_momentum_grace.py +0 -0
  17. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/contribuicao.py +0 -0
  18. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/dos_pdos_ldos.py +0 -0
  19. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos.py +0 -0
  20. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  21. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/dos_plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  22. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos.py +0 -0
  23. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/dos_plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  24. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/kpoints_2D_3D.py +0 -0
  25. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_QE/projecao_angular_momentum.py +0 -0
  26. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/_info_b.py +0 -0
  27. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/_label.py +0 -0
  28. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/_nscf.py +0 -0
  29. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/_var_kpoints.py +0 -0
  30. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/chgcar.py +0 -0
  31. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/contcar_info.py +0 -0
  32. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/contribuicao.py +0 -0
  33. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/dielectric_function.py +0 -0
  34. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/dos_pdos_ldos.py +0 -0
  35. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/dos_pdos_ldos_[polarizado].py +0 -0
  36. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/kpoints_2D_3D.py +0 -0
  37. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/parchg.py +0 -0
  38. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/poscar_replace.py +0 -0
  39. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/postar_combination.py +0 -0
  40. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/potencial.py +0 -0
  41. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/wave_function.py +0 -0
  42. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_dft.py +0 -0
  43. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_dft2kp.py +0 -0
  44. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_loop.py +0 -0
  45. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_settings.py +0 -0
  46. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_update.py +0 -0
  47. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/bandas_2D.py +0 -0
  48. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/bandas_3D.py +0 -0
  49. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/bandas_4D.py +0 -0
  50. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/correction_file.py +0 -0
  51. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/etc/BibTeX.dat +0 -0
  52. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/etc/DOI.png +0 -0
  53. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/etc/Greek_alphabet.jpg +0 -0
  54. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/fermi_surface.py +0 -0
  55. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/inputs/input.vasprocar.bands +0 -0
  56. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/inputs/input.vasprocar.chgcar +0 -0
  57. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/inputs/input.vasprocar.dos +0 -0
  58. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/inputs/input.vasprocar.location +0 -0
  59. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/inputs/input.vasprocar.locpot +0 -0
  60. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/inputs/input.vasprocar.orbitals +0 -0
  61. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/inputs/input.vasprocar.spin +0 -0
  62. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/inputs/input.vasprocar.spin_video +0 -0
  63. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/inputs/inputs.py +0 -0
  64. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/inputs/inputs_files.py +0 -0
  65. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/level_countour.py +0 -0
  66. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/orbital_texture.py +0 -0
  67. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/orbital_texture_vector.py +0 -0
  68. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_bandas_2D.py +0 -0
  69. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_chgcar.py +0 -0
  70. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_dielectric_function.py +0 -0
  71. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos.py +0 -0
  72. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado].py +0 -0
  73. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_dos_pdos_ldos_[polarizado_delta].py +0 -0
  74. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_parchg.py +0 -0
  75. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_potencial.py +0 -0
  76. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_projecao_localizacao.py +0 -0
  77. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_projecao_orbitais.py +0 -0
  78. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_projecao_psi.py +0 -0
  79. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_projecao_spin.py +0 -0
  80. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/Grace/plot_wave_function.py +0 -0
  81. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/_plot_settings.py +0 -0
  82. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_bandas_2D.py +0 -0
  83. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_bandas_3D_matplotlib.py +0 -0
  84. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_bandas_3D_plotly.py +0 -0
  85. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_bandas_4D_plotly.py +0 -0
  86. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_chgcar.py +0 -0
  87. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_dielectric_function.py +0 -0
  88. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_dos_pdos_ldos.py +0 -0
  89. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_dos_pdos_ldos_[polarizado].py +0 -0
  90. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_fermi_surface.py +0 -0
  91. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_level_countour.py +0 -0
  92. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_orbital_texture.py +0 -0
  93. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_orbital_texture_vector.py +0 -0
  94. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_parchg.py +0 -0
  95. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_potencial.py +0 -0
  96. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_projecao_localizacao.py +0 -0
  97. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_projecao_orbitais.py +0 -0
  98. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_projecao_psi.py +0 -0
  99. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_projecao_spin.py +0 -0
  100. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_spin_texture_2D.py +0 -0
  101. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_spin_texture_3D.py +0 -0
  102. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_spin_texture_4D.py +0 -0
  103. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_spin_texture_4D_[iso].py +0 -0
  104. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_spin_texture_contour.py +0 -0
  105. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_spin_texture_contour_video.py +0 -0
  106. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/plot/plot_wave_function.py +0 -0
  107. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/projecao_localizacao.py +0 -0
  108. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/projecao_orbitais.py +0 -0
  109. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/projecao_psi.py +0 -0
  110. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/projecao_spin.py +0 -0
  111. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/spin_texture.py +0 -0
  112. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/spin_texture_contour.py +0 -0
  113. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/spin_texture_contour_video.py +0 -0
  114. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar.egg-info/SOURCES.txt +0 -0
  115. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar.egg-info/dependency_links.txt +0 -0
  116. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar.egg-info/entry_points.txt +0 -0
  117. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar.egg-info/requires.txt +0 -0
  118. {vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar.egg-info/top_level.txt +0 -0
{vasprocar-1.1.19.109/vasprocar.egg-info → vasprocar-1.1.19.111}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.109
3
+ Version: 1.1.19.111
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-1.1.19.109 → vasprocar-1.1.19.111}/setup.py RENAMED
@@ -6,7 +6,7 @@ from typing import Optional
6
6
 
7
7
  setup(
8
8
  name = "vasprocar",
9
- version = "1.1.19.109",
9
+ version = "1.1.19.111",
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-1.1.19.109 → vasprocar-1.1.19.111}/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 = '1.1.19.109'
17
+ version = '1.1.19.111'
18
18
  VASProcar_name = 'VASProcar version ' + version
19
19
 
20
20
  url_1 = 'https://pypi.org/project/vasprocar'
{vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/vasprocar/src/_VASP/_info.py RENAMED
@@ -175,7 +175,7 @@ if (ispin == 1):
175
175
 
176
176
  if ((len(VTemp) >= 3) and (VTemp[0] == 'Fermi')):
177
177
  Efermi = float(VTemp[2])
178
- VTemp = outcar.readline(); print(f'teste = {VTemp}')
178
+ VTemp = outcar.readline()
179
179
 
180
180
  menor_n2 = -1000.0
181
181
  maior_n2 = +1000.0
@@ -184,10 +184,10 @@ if (ispin == 1):
184
184
  for i in range(nk):
185
185
  number += 1
186
186
 
187
- VTemp = outcar.readline(); print(f'teste = {VTemp}')
188
- VTemp = outcar.readline(); print(f'teste = {VTemp}')
187
+ VTemp = outcar.readline()
188
+ VTemp = outcar.readline()
189
189
  for j in range(nb):
190
- VTemp = outcar.readline().split(); print(f'teste = {VTemp}')
190
+ VTemp = outcar.readline().split()
191
191
  n1 = int(VTemp[0])
192
192
  n2 = float(VTemp[1])
193
193
  n3 = float(VTemp[2])
@@ -233,30 +233,29 @@ if (ispin == 2):
233
233
  #-----------------------------------------------------------------------
234
234
 
235
235
  if (nspin == 1):
236
- VTemp = outcar.readline(); VTemp = outcar.readline().split()
236
+ VTemp = outcar.readline(); print(f'teste = {VTemp}')
237
+ VTemp = outcar.readline().split(); print(f'teste = {VTemp}')
237
238
  if ((len(VTemp) >= 3) and (VTemp[0] == 'Fermi')): Efermi = float(VTemp[2])
238
- #-------------------------------------------------------------------------
239
+ VTemp = outcar.readline(); print(f'teste = {VTemp}')
240
+ VTemp = outcar.readline(); print(f'teste = {VTemp}')
241
+ VTemp = outcar.readline(); print(f'teste = {VTemp}')
242
+ #------------------------------------------------------------------------------
239
243
  menor_n2 = -1000.0
240
- maior_n2 = +1000.0
241
- #------------------
242
-
243
- if (nspin == 1):
244
+ maior_n2 = +1000.0
244
245
  number = 0
245
- VTemp = outcar.readline(); print(VTemp)
246
- VTemp = outcar.readline(); print(VTemp)
247
- VTemp = outcar.readline(); print(VTemp)
246
+ #---------
247
+
248
248
  if (nspin == 2):
249
249
  number = 0
250
- VTemp = outcar.readline(); print(VTemp)
251
- VTemp = outcar.readline(); print(VTemp)
252
- VTemp = outcar.readline(); print(VTemp)
253
- VTemp = outcar.readline(); print(VTemp)
250
+ VTemp = outcar.readline(); print(f'teste = {VTemp}')
251
+ VTemp = outcar.readline(); print(f'teste = {VTemp}')
252
+ VTemp = outcar.readline(); print(f'teste = {VTemp}')
253
+ VTemp = outcar.readline(); print(f'teste = {VTemp}')
254
254
 
255
255
  for i in range(nk):
256
256
  number += 1
257
-
258
- VTemp = outcar.readline(); print(VTemp)
259
- VTemp = outcar.readline(); print(VTemp)
257
+ VTemp = outcar.readline(); print(f'teste = {VTemp}')
258
+ VTemp = outcar.readline(); print(f'teste = {VTemp}')
260
259
  for j in range(nb):
261
260
  VTemp = outcar.readline().split()
262
261
  if (nspin == 1): n1 = int(VTemp[0])
{vasprocar-1.1.19.109 → vasprocar-1.1.19.111/vasprocar.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: vasprocar
3
- Version: 1.1.19.109
3
+ Version: 1.1.19.111
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-1.1.19.109 → vasprocar-1.1.19.111}/README.md RENAMED
File without changes
{vasprocar-1.1.19.109 → vasprocar-1.1.19.111}/setup.cfg RENAMED
File without changes