SAMBA-ilum 1.0.0.414__tar.gz → 1.0.0.416__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 (62) hide show
  1. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_a-scan +1 -1
  5. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_bader +1 -1
  6. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_bader.SO +1 -1
  7. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_bands +1 -1
  8. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_bands.SO +1 -1
  9. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_dos +1 -1
  10. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_dos.SO +1 -1
  11. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_relax +1 -1
  12. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_scf +1 -1
  13. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_scf.SO +1 -1
  14. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_xy-scan +1 -1
  15. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_xyz-scan +1 -1
  16. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_z-scan +1 -1
  17. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +1 -0
  18. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/data-base_json.py +1 -1
  19. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/make_files.py +2 -0
  20. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/setup.py +1 -1
  21. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/LICENSE.txt +0 -0
  22. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/README.md +0 -0
  23. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  24. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  25. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  26. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/SAMBA_ilum.egg-info/requires.txt +0 -0
  27. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  28. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/__init__.py +0 -0
  29. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  30. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/data-base_union.py +0 -0
  49. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/energy_scan.py +0 -0
  50. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/job.py +0 -0
  51. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/kpoints.py +0 -0
  52. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/lattice_plot3d.py +0 -0
  53. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/output.py +0 -0
  54. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/potcar.py +0 -0
  55. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/vdW_DF.py +0 -0
  56. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/xy-scan.py +0 -0
  57. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/xy-scan_analysis.py +0 -0
  58. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/xyz-scan.py +0 -0
  59. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/z-scan.py +0 -0
  61. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/z-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/setup.cfg +0 -0
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.1
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  Name: SAMBA_ilum
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- Version: 1.0.0.414
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+ Version: 1.0.0.416
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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-1.0.0.414 → samba_ilum-1.0.0.416}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.1
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  Name: SAMBA_ilum
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- Version: 1.0.0.414
3
+ Version: 1.0.0.416
4
4
  Summary: ...
5
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  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/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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  #--------------------
18
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- version = '1.0.0.414'
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+ version = '1.0.0.416'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_a-scan RENAMED
@@ -19,4 +19,4 @@ IVDW = replace_vdW
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  # KGAMMA
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  # ALGO
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  LORBIT = 10
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- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_bader RENAMED
@@ -23,4 +23,4 @@ IVDW = replace_vdW
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  LORBIT = 10
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  LAECHG=.TRUE.
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  LVTOT = .TRUE.
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- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_bader.SO RENAMED
@@ -25,4 +25,4 @@ GGA_COMPAT = .FALSE.
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  LORBIT = 10
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  LAECHG=.TRUE.
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  LVTOT = .TRUE.
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- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_bands RENAMED
@@ -22,4 +22,4 @@ IVDW = replace_vdW
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  # ALGO
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  LORBIT = 11
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  LVTOT = .TRUE.
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- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_bands.SO RENAMED
@@ -23,4 +23,4 @@ LSORBIT = .TRUE.
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  GGA_COMPAT = .FALSE.
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  LORBIT = 11
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  LVTOT = .TRUE.
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- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_dos RENAMED
@@ -22,4 +22,4 @@ IVDW = replace_vdW
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  # DIPOL
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  # ALGO
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  LORBIT = 11
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- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_dos.SO RENAMED
@@ -24,4 +24,4 @@ IVDW = replace_vdW
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  LSORBIT = .TRUE.
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  GGA_COMPAT = .FALSE.
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  LORBIT = 11
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- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_relax RENAMED
@@ -22,4 +22,4 @@ IVDW = replace_vdW
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  # DIPOL
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  # ALGO
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  LORBIT = 10
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- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_scf RENAMED
@@ -22,4 +22,4 @@ IVDW = replace_vdW
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  # ALGO
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  LORBIT = 10
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  LVTOT = .TRUE.
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- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_scf.SO RENAMED
@@ -24,4 +24,4 @@ LSORBIT = .TRUE.
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  GGA_COMPAT = .FALSE.
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  LORBIT = 10
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  LVTOT = .TRUE.
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- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_xy-scan RENAMED
@@ -19,4 +19,4 @@ IVDW = replace_vdW
19
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  # KGAMMA
20
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  # ALGO
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  LORBIT = 10
22
- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_xyz-scan RENAMED
@@ -19,4 +19,4 @@ IVDW = replace_vdW
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  # KGAMMA
20
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  # ALGO
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  LORBIT = 10
22
- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/INCAR_z-scan RENAMED
@@ -19,4 +19,4 @@ IVDW = replace_vdW
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  # KGAMMA
20
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  # ALGO
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  LORBIT = 10
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- NCORE = 8
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+ # NCORE
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input RENAMED
@@ -45,6 +45,7 @@ k_dens_bader = 12 # Cálculo da Carga de Bader: nº de pontos-k por Å
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  n_kpoints = 50 # Cálculo das bandas (nscf): nº de pontos-k em cada trecho do plot da banda
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  nions_split = 100 # nº de ions no arquivo POSCAR, para que o cálculo da banda seja executado em etapas (splitado)
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  vacuo = 15.0 # Vacuo aplicado a Heteroestrutura
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+ NCORE = 8 # Número de "cores" por "node"
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  #============================
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/data-base_json.py RENAMED
@@ -307,7 +307,7 @@ if os.path.isfile('output/xy-scan/info_xy-scan.dat'):
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  #----------------------------------------------------
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  xyscan = open('output/xy-scan/info_xy-scan.dat', "r")
309
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  #----------------------------------------------------
310
- for i in range(5): VTemp = xyscan.readline().split()
310
+ for i in range(6): VTemp = xyscan.readline().split()
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  e_slide = float(VTemp[2])
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  #-------------
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  xyscan.close()
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/samba_ilum/src/make_files.py RENAMED
@@ -508,6 +508,7 @@ for i in range(len(files)):
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  content = content.replace('replace_ispin', 'ISPIN = ' + str(ispin))
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  content = content.replace('# AMIN', str(amin))
510
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  content = content.replace('# ALGO', str(algo))
511
+ content = content.replace('# NCORE', 'NCORE = ' + str(NCORE))
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  #--------------------
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  if (dipol != 'none'):
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  content = content.replace('# LDIPOL = .TRUE.', 'LDIPOL = .TRUE.')
@@ -581,6 +582,7 @@ for i in range(len(files)):
581
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  content = content.replace('replace_ispin', 'ISPIN = ' + str(ispin))
582
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  content = content.replace('# AMIN', str(amin))
583
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  content = content.replace('# ALGO', str(algo))
585
+ content = content.replace('# NCORE', 'NCORE = ' + str(NCORE))
584
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  #--------------------
585
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  if (dipol != 'none'):
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  content = content.replace('# LDIPOL = .TRUE.', 'LDIPOL = .TRUE.')
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
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  name = "SAMBA_ilum",
9
- version = "1.0.0.414",
9
+ version = "1.0.0.416",
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  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
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  description = "...",
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  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.414 → samba_ilum-1.0.0.416}/setup.cfg RENAMED
File without changes