SAMBA-ilum 1.1.0.114__tar.gz → 1.1.0.116__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.
Files changed (67) hide show
  1. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/PKG-INFO +1 -1
  2. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/__main__.py +7 -6
  4. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/HeteroStructure_Generator.py +18 -7
  5. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/cell_check.py +1 -1
  6. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/setup.py +1 -1
  7. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/LICENSE.txt +0 -0
  8. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/README.md +0 -0
  9. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/Hubbard_U_values.txt +0 -0
  17. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  19. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  20. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  21. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  22. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  23. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  24. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  25. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  26. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  27. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  28. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  29. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  30. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/_info_pseudo.py +0 -0
  41. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/a-scan.py +0 -0
  42. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/a-scan_analysis.py +0 -0
  43. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/bader +0 -0
  44. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/bader_poscar.py +0 -0
  45. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/bader_update.py +0 -0
  46. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/charge_transfer.py +0 -0
  47. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/chgsum.pl +0 -0
  48. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/contcar_update.py +0 -0
  49. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/data-base_json.py +0 -0
  50. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/data-base_union.py +0 -0
  51. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/energy_scan.py +0 -0
  52. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/hubbard_correction.py +0 -0
  53. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/job.py +0 -0
  54. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/kpoints.py +0 -0
  55. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/lattice_plot3d.py +0 -0
  56. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/make_files.py +0 -0
  57. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/output.py +0 -0
  58. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/poscar_fix_direct_coord.py +0 -0
  59. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/potcar.py +0 -0
  60. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/vdW_DF.py +0 -0
  61. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/xy-scan.py +0 -0
  62. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/xy-scan_analysis.py +0 -0
  63. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/xyz-scan.py +0 -0
  64. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  65. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/z-scan.py +0 -0
  66. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/z-scan_analysis.py +0 -0
  67. {samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/setup.cfg +0 -0
{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.1.0.114
3
+ Version: 1.1.0.116
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  Summary: ...
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  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.1.0.114
3
+ Version: 1.1.0.116
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  Summary: ...
5
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  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/__main__.py RENAMED
@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
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  print(f'{dir_samba}')
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  #--------------------
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- version = '1.1.0.114'
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+ version = '1.1.0.116'
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  print(" ")
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  print("=============================================================")
@@ -123,11 +123,12 @@ if (tarefa == 1):
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  #------------------------------------------------------------
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  separacao1 = separation_1
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  separacao2 = separation_2
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- #------------------------------------------------
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- Lattice1 = Lattice1.replace(".vasp","") + ".vasp"
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- Lattice2 = Lattice2.replace(".vasp","") + ".vasp"
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- Lattice3 = Lattice3.replace(".vasp","") + ".vasp"
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- #------------------------------------------------
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+ #------------------------
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+ if (loop_ht == 0):
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+ Lattice1 = Lattice1.replace(".vasp","") + ".vasp"
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+ Lattice2 = Lattice2.replace(".vasp","") + ".vasp"
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+ Lattice3 = Lattice3.replace(".vasp","") + ".vasp"
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+ #---------------------------------------------------
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132
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  #=============================================================
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  # Fixing the coordinates of POSCAR files in direct form ======
{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -1881,13 +1881,6 @@ while n_exclusion_cont != 2:
1881
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  n_structures = len(files)
1882
1882
  #------------------------
1883
1883
 
1884
- print(f'=================================')
1885
- print(f'{n_exclusion} cells were filtered/excluded')
1886
- print(f'---------------------------------')
1887
- if (n_structures == 1): print(f'Only one cell was found')
1888
- if (n_structures > 1): print(f'{n_structures} cells were found')
1889
- print(f'=================================')
1890
-
1891
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  if (n_exclusion != 0): n_exclusion_cont = 0
1892
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  if (n_exclusion == 0): n_exclusion_cont += 1
1893
1886
  if (n_structures == 1): n_exclusion_cont = 2
@@ -1995,8 +1988,25 @@ for i in range(len(files)):
1995
1988
  #------------------------------------------------------
1996
1989
  with open(new_name, 'w') as file: file.writelines(line)
1997
1990
  #------------------------------------------------------
1991
+ nions = int(n_ion.replace("atoms",""))
1992
+ if (nions < ions_crit_i or nions > ions_crit_f):
1993
+ n_exclusion_cont += 1
1994
+ os.remove(new_name)
1995
+
1996
+ #-------------------------
1997
+ files = os.listdir(diret2)
1998
+ n_structures = len(files)
1999
+ #------------------------
2000
+
2001
+ #==========================================
2002
+ print(f'---------------------------------')
2003
+ print(f'{n_exclusion} cells were filtered/excluded')
2004
+ if (n_structures == 1): print(f'Only one cell was found')
2005
+ if (n_structures > 1): print(f'{n_structures} cells were found')
2006
+ #==========================================
1998
2007
 
1999
2008
 
2009
+ """
2000
2010
  #=====================================================================
2001
2011
  # Adjusting direct coordinates of lattices ===========================
2002
2012
  #=====================================================================
@@ -2124,6 +2134,7 @@ print(f"\rProgress completed !{' ' * 60}")
2124
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  shutil.rmtree(dir1)
2125
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  os.rename(dir2,dir1)
2126
2136
  #-------------------
2137
+ """
2127
2138
 
2128
2139
 
2129
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  print(f' ')
{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/samba_ilum/src/cell_check.py RENAMED
@@ -4,7 +4,7 @@
4
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  print("==================================")
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  print("Wait a moment ====================")
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  print("==================================")
7
- print("")
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+ # print("")
8
8
 
9
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10
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  from pymatgen.io.vasp import Poscar
{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.1.0.114",
9
+ version = "1.1.0.116",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/README.md RENAMED
File without changes
{samba_ilum-1.1.0.114 → samba_ilum-1.1.0.116}/setup.cfg RENAMED
File without changes