SAMBA-ilum 1.0.0.383__tar.gz → 1.0.0.385__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-1.0.0.383 → SAMBA_ilum-1.0.0.385}/PKG-INFO +1 -1
  2. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/__main__.py +1 -1
  4. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/HeteroStructure_Generator.py +12 -4
  5. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_bader +1 -1
  6. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_bader.SO +1 -1
  7. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +5 -1
  8. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/setup.py +1 -1
  9. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/LICENSE.txt +0 -0
  10. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/README.md +0 -0
  11. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  12. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  13. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  14. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/SAMBA_ilum.egg-info/requires.txt +0 -0
  15. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  16. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/__init__.py +0 -0
  17. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  19. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  20. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  21. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  22. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  23. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  24. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  25. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  26. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  27. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  28. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  29. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  30. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  31. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  32. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  33. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  34. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  35. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  36. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  37. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/OLD/a-scan.py +0 -0
  38. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/OLD/a-scan_analysis.py +0 -0
  39. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/OLD/job.py +0 -0
  40. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/OLD/z-scan.py +0 -0
  41. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/OLD/z-scan_analysis.py +0 -0
  42. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/_info_pseudo.py +0 -0
  43. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/a-scan.py +0 -0
  44. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/a-scan_analysis.py +0 -0
  45. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/bader +0 -0
  46. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/bader_poscar.py +0 -0
  47. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/bader_update.py +0 -0
  48. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/charge_transfer.py +0 -0
  49. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/chgsum.pl +0 -0
  50. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/contcar_update.py +0 -0
  51. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/data-base_json.py +0 -0
  52. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/data-base_union.py +0 -0
  53. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/energy_scan.py +0 -0
  54. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/job.py +0 -0
  55. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/kpoints.py +0 -0
  56. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/lattice_plot3d.py +0 -0
  57. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/make_files.py +0 -0
  58. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/output.py +0 -0
  59. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/potcar.py +0 -0
  60. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/vdW_DF.py +0 -0
  61. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/xy-scan.py +0 -0
  62. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/xy-scan_analysis.py +0 -0
  63. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/xyz-scan.py +0 -0
  64. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  65. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/z-scan.py +0 -0
  66. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/z-scan_analysis.py +0 -0
  67. {SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/setup.cfg +0 -0
{SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: SAMBA_ilum
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- Version: 1.0.0.383
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+ Version: 1.0.0.385
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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-1.0.0.383 → SAMBA_ilum-1.0.0.385}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: SAMBA-ilum
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- Version: 1.0.0.383
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+ Version: 1.0.0.385
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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-1.0.0.383 → SAMBA_ilum-1.0.0.385}/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 = '1.0.0.383'
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+ version = '1.0.0.385'
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  print(" ")
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  print("=============================================================")
{SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -1212,10 +1212,18 @@ if (n_test == 1):
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  A = poscar3.readline().split(); A3 = np.array([ float(A[0])*param, float(A[1])*param ])
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  B = poscar3.readline().split(); B3 = np.array([ float(B[0])*param, float(B[1])*param ])
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  #-----------------------------------------------------------------------------------------
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- V1 = 0.5*A1 + 0.5*B1
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- V2 = 0.5*A2 + 0.5*B2
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- if (n_Lattice == 3): V3 = 0.5*A3 + 0.5*B3
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- #-----------------------------------------
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+ if (rot_angle_calc == 'center_cell'):
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+ V1 = 0.5*A1 + 0.5*B1; V2 = 0.5*A2 + 0.5*B2
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+ if (n_Lattice == 3): V3 = 0.5*A3 + 0.5*B3
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+ #-----------------------------------------
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+ if (rot_angle_calc == 'A1'):
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+ V1 = 0.5*A1; V2 = 0.5*A2
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+ if (n_Lattice == 3): V3 = 0.5*A3
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+ #--------------------------------
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+ if (rot_angle_calc == 'A2'):
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+ V1 = 0.5*B1; V2 = 0.5*B2
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+ if (n_Lattice == 3): V3 = 0.5*B3
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+ #-----------------------------------
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  u = V1/np.linalg.norm(V1)
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  v = V2/np.linalg.norm(V2)
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  dot_product = np.dot(u, v)
{SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_bader RENAMED
@@ -1,6 +1,6 @@
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  SYSTEM = "VASP"
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  NELMIN = 4
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- NELM = 201
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+ NELM = 60
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  EDIFF = 1E-6
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  EDIFFG = -1E-3
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  ISMEAR = -1
{SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/INCAR_bader.SO RENAMED
@@ -1,6 +1,6 @@
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  SYSTEM = "VASP-SO"
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  NELMIN = 4
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- NELM = 201
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+ NELM = 60
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  EDIFF = 1E-6
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  EDIFFG = -1E-3
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  ISMEAR = -1
{SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input RENAMED
@@ -54,4 +54,8 @@ angle_min = 15.0 # Angulo minímo de abertura entre os vet
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  angle_max = 165.0 # Angulo máximo de abertura entre os vetores A1 e A2
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  #----------------------------------
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  mismatch_type = 0 # Deformação aplicada: [0] Distribuida proporcionalmente entre os materiais, [1] Aplicado ao 2º e 3º Materiais
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- #---------------------------------- # Observação: A opção [1] encontra-se não-funcional no momento (ajustes devem ser realizados no código)
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+ # Observação: A opção [1] encontra-se não-funcional no momento (ajustes devem ser realizados no código)
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+ #----------------------------------
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+ rot_angle_calc = 'center_cell' # 'center_cell', 'A1' ou 'A2' Vetor com relação ao qual o ângulo de rotação entre os materiais é cálculado
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+ #----------------------------------
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+
{SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
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  setup(
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  name = "SAMBA_ilum",
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- version = "1.0.0.383",
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+ version = "1.0.0.385",
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  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
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  description = "...",
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  author = "Augusto de Lelis Araujo",
{SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/README.md RENAMED
File without changes
{SAMBA_ilum-1.0.0.383 → SAMBA_ilum-1.0.0.385}/setup.cfg RENAMED
File without changes