SAMBA-ilum 1.0.0.407__tar.gz → 1.0.0.409__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 (68) hide show
  1. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_a-scan +1 -1
  5. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_bader +1 -1
  6. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_bands +1 -1
  7. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_dos +1 -1
  8. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_relax +1 -1
  9. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_scf +1 -1
  10. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_xy-scan +1 -1
  11. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_xyz-scan +1 -1
  12. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_z-scan +1 -1
  13. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +2 -0
  14. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/make_files.py +2 -0
  15. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/setup.py +1 -1
  16. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/LICENSE.txt +0 -0
  17. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/README.md +0 -0
  18. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  19. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  20. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  21. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/SAMBA_ilum.egg-info/requires.txt +0 -0
  22. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  23. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/__init__.py +0 -0
  24. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  25. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  26. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  27. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  28. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  29. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  31. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  32. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  33. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  34. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  35. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  36. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  37. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  38. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/OLD/a-scan.py +0 -0
  39. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/OLD/a-scan_analysis.py +0 -0
  40. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/OLD/job.py +0 -0
  41. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/OLD/z-scan.py +0 -0
  42. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/OLD/z-scan_analysis.py +0 -0
  43. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/_info_pseudo.py +0 -0
  44. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/a-scan.py +0 -0
  45. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/a-scan_analysis.py +0 -0
  46. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/bader +0 -0
  47. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/bader_poscar.py +0 -0
  48. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/bader_update.py +0 -0
  49. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/charge_transfer.py +0 -0
  50. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/chgsum.pl +0 -0
  51. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/contcar_update.py +0 -0
  52. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/data-base_json [backup].py +0 -0
  53. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/data-base_json.py +0 -0
  54. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/data-base_union.py +0 -0
  55. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/energy_scan.py +0 -0
  56. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/job.py +0 -0
  57. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/kpoints.py +0 -0
  58. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/lattice_plot3d.py +0 -0
  59. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/output.py +0 -0
  60. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/potcar.py +0 -0
  61. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/vdW_DF.py +0 -0
  62. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/xy-scan.py +0 -0
  63. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/xy-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/xyz-scan.py +0 -0
  65. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  66. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/z-scan.py +0 -0
  67. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/z-scan_analysis.py +0 -0
  68. {samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/setup.cfg +0 -0
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/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: 1.0.0.407
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+ Version: 1.0.0.409
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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-1.0.0.407 → samba_ilum-1.0.0.409}/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: 1.0.0.407
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+ Version: 1.0.0.409
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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-1.0.0.407 → samba_ilum-1.0.0.409}/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
18
 
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- version = '1.0.0.407'
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+ version = '1.0.0.409'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_a-scan RENAMED
@@ -3,7 +3,7 @@ NELMIN = 4
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  NELM = 60
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  EDIFF = 1E-6
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  EDIFFG = -1E-3
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- # ISPIN = 2
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+ # replace_ispin
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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_bader RENAMED
@@ -3,7 +3,7 @@ NELMIN = 4
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  NELM = 60
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  EDIFF = 1E-6
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  EDIFFG = -1E-3
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- ISPIN = 2
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+ replace_ispin
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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_bands RENAMED
@@ -3,7 +3,7 @@ NELMIN = 4
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  NELM = 201
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  EDIFF = 1E-6
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  EDIFFG = -1E-3
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- ISPIN = 2
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+ replace_ispin
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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_dos RENAMED
@@ -3,7 +3,7 @@ NELMIN = 4
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  NELM = 201
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  EDIFF = 1E-6
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  EDIFFG = -1E-3
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- ISPIN = 2
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+ replace_ispin
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  ISMEAR = -5
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  SIGMA = 0.001
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  NEDOS = 3001
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_relax RENAMED
@@ -3,7 +3,7 @@ NELMIN = 4
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  NELM = 201
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  EDIFF = 1E-6
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  EDIFFG = -1E-3
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- # ISPIN = 2
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+ # replace_ispin
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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 999
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_scf RENAMED
@@ -3,7 +3,7 @@ NELMIN = 4
3
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  NELM = 201
4
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  EDIFF = 1E-6
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  EDIFFG = -1E-3
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- ISPIN = 2
6
+ replace_ispin
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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_xy-scan RENAMED
@@ -3,7 +3,7 @@ NELMIN = 4
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  NELM = 60
4
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  EDIFF = 1E-6
5
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  EDIFFG = -1E-3
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- # ISPIN = 2
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+ # replace_ispin
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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_xyz-scan RENAMED
@@ -3,7 +3,7 @@ NELMIN = 4
3
3
  NELM = 60
4
4
  EDIFF = 1E-6
5
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  EDIFFG = -1E-3
6
- # ISPIN = 2
6
+ # replace_ispin
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  ISMEAR = -1
8
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  SIGMA = 0.001
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  NSW = 0
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/INCAR_z-scan RENAMED
@@ -3,7 +3,7 @@ NELMIN = 4
3
3
  NELM = 60
4
4
  EDIFF = 1E-6
5
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  EDIFFG = -1E-3
6
- # ISPIN = 2
6
+ # replace_ispin
7
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  ISMEAR = -1
8
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  SIGMA = 0.001
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  NSW = 0
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input RENAMED
@@ -17,6 +17,8 @@ replace_type_pseudo = 'PAW_PBE'; replace_type_XC = 'GGA'
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  tasks = ['relax', 'scf', 'bands', 'dos'] # tasks = ['z-scan', 'xy-scan', 'relax', 'scf', 'bands', 'dos', 'bader']
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  type = ['sem_SO','com_SO'] # type = ['sem_SO','com_SO']
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  #=======================================================
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+ ispin = 2 # 1 para cálculo não spin-polarizado; 2 para cálculo com polarização de spin
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+ #=======================================================
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  dipol = 'none' # Utilize as opções: 'none', 'center_cell' or 'center_mass'
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  #=======================================================
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  magnet_mode = 'default' # Utilize as opções: 'default', 'MAGMOM=0' or 'NUPDOWN=0'
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/samba_ilum/src/make_files.py RENAMED
@@ -505,6 +505,7 @@ for i in range(len(files)):
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  content = content.replace('replace_encut', str(ENCUT))
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  content = content.replace('replace_lreal', str(lreal))
507
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  content = content.replace('replace_vdW', str(vdW))
508
+ content = content.replace('replace_ispin', 'ISPIN = ' + str(ispin))
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  content = content.replace('# AMIN', str(amin))
509
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  content = content.replace('# ALGO', str(algo))
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  #--------------------
@@ -577,6 +578,7 @@ for i in range(len(files)):
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  content = content.replace('replace_encut', str(ENCUT))
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  content = content.replace('replace_lreal', str(lreal))
579
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  content = content.replace('replace_vdW', str(vdW))
581
+ content = content.replace('replace_ispin', 'ISPIN = ' + str(ispin))
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  content = content.replace('# AMIN', str(amin))
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  content = content.replace('# ALGO', str(algo))
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  #--------------------
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
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  setup(
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  name = "SAMBA_ilum",
9
- version = "1.0.0.407",
9
+ version = "1.0.0.409",
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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-1.0.0.407 → samba_ilum-1.0.0.409}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.407 → samba_ilum-1.0.0.409}/setup.cfg RENAMED
File without changes