SAMBA-ilum 1.0.0.397__tar.gz → 1.0.0.398__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-1.0.0.397 → SAMBA_ilum-1.0.0.398}/PKG-INFO +1 -1
  2. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/__main__.py +1 -1
  4. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_a-scan +1 -0
  5. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_bader +1 -0
  6. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_bands +1 -0
  7. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_dos +1 -0
  8. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_relax +1 -0
  9. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_scf +1 -0
  10. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_xy-scan +1 -0
  11. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_xyz-scan +1 -0
  12. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_z-scan +1 -0
  13. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/job.py +4 -4
  14. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/setup.py +1 -1
  15. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/LICENSE.txt +0 -0
  16. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/README.md +0 -0
  17. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  18. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  19. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  20. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/SAMBA_ilum.egg-info/requires.txt +0 -0
  21. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  22. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/__init__.py +0 -0
  23. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  24. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  25. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  26. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  27. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  28. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  29. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  30. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  31. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  32. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  33. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  34. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  35. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  36. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  37. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  38. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/OLD/a-scan.py +0 -0
  39. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/OLD/a-scan_analysis.py +0 -0
  40. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/OLD/job.py +0 -0
  41. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/OLD/z-scan.py +0 -0
  42. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/OLD/z-scan_analysis.py +0 -0
  43. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/_info_pseudo.py +0 -0
  44. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/a-scan.py +0 -0
  45. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/a-scan_analysis.py +0 -0
  46. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/bader +0 -0
  47. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/bader_poscar.py +0 -0
  48. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/bader_update.py +0 -0
  49. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/charge_transfer.py +0 -0
  50. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/chgsum.pl +0 -0
  51. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/contcar_update.py +0 -0
  52. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/data-base_json.py +0 -0
  53. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/data-base_union.py +0 -0
  54. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/energy_scan.py +0 -0
  55. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/kpoints.py +0 -0
  56. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/lattice_plot3d.py +0 -0
  57. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/make_files.py +0 -0
  58. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/output.py +0 -0
  59. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/potcar.py +0 -0
  60. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/vdW_DF.py +0 -0
  61. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/xy-scan.py +0 -0
  62. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/xy-scan_analysis.py +0 -0
  63. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/xyz-scan.py +0 -0
  64. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  65. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/z-scan.py +0 -0
  66. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/z-scan_analysis.py +0 -0
  67. {SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/setup.cfg +0 -0
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/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: 1.0.0.397
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+ Version: 1.0.0.398
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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-1.0.0.397 → SAMBA_ilum-1.0.0.398}/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: 1.0.0.397
3
+ Version: 1.0.0.398
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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-1.0.0.397 → SAMBA_ilum-1.0.0.398}/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 = '1.0.0.397'
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+ version = '1.0.0.398'
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  print(" ")
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  print("=============================================================")
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_a-scan RENAMED
@@ -3,6 +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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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_bader RENAMED
@@ -3,6 +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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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_bands RENAMED
@@ -3,6 +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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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_dos RENAMED
@@ -3,6 +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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  ISMEAR = -5
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  SIGMA = 0.001
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  NEDOS = 3001
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_relax RENAMED
@@ -3,6 +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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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 999
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_scf RENAMED
@@ -3,6 +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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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_xy-scan RENAMED
@@ -3,6 +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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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_xyz-scan RENAMED
@@ -3,6 +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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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/INPUTS/INCAR_z-scan RENAMED
@@ -3,6 +3,7 @@ NELMIN = 4
3
3
  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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  ISMEAR = -1
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  SIGMA = 0.001
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  NSW = 0
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/samba_ilum/src/job.py RENAMED
@@ -123,15 +123,15 @@ job.write(f' #------------------------ \n')
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  job.write(f' for k in "{folders2}"; do \n')
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  job.write(f' cd $dir0/$i/$j/$k \n')
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  job.write(f' $vasp_std \n')
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- job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR EIGENVAL IBZKPT vasprun.xml \n')
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  job.write(f' python3 contcar_update.py \n')
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  job.write(f' python3 energy_scan.py \n')
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+ job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR INCAR KPOINTS OSZICAR PCDAT POTCAR REPORT XDATCAR vdw_kernel.bindat EIGENVAL IBZKPT vasprun.xml *.py \n')
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  job.write(f' bzip2 OUTCAR \n')
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  job.write(f' done \n')
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  job.write(f' #------------- \n')
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  job.write(f' cd $dir0/$i/$j \n')
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  job.write(" python3 ${j}_analysis.py \n")
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- job.write(" rm -r 0* 1* 2* 3* 4* 5* 6* 7* 8* 9* \n")
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+ job.write(" # rm -r 0* 1* 2* 3* 4* 5* 6* 7* 8* 9* \n")
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  job.write(f' #----------------------- \n')
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  job.write(f' for k in "{tasks2}"; do \n')
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  job.write(f' #----------------------------------------------------- \n')
@@ -166,9 +166,9 @@ job.write(" prefixo=${k:0:3} \n")
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  job.write(f' if [ "$prefixo" != "OK_" ]; then \n')
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  job.write(f' cd $dir0/$i/$j/$k \n')
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  job.write(f' $vasp_std \n')
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- job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR EIGENVAL IBZKPT vasprun.xml \n')
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  job.write(f' python3 contcar_update.py \n')
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  job.write(f' python3 energy_scan.py \n')
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+ job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR INCAR KPOINTS OSZICAR PCDAT POTCAR REPORT XDATCAR vdw_kernel.bindat EIGENVAL IBZKPT vasprun.xml *.py \n')
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  job.write(f' bzip2 OUTCAR \n')
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  job.write(f' cd $dir0/$i/$j \n')
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  job.write(f' mv $k OK_$k \n')
@@ -188,7 +188,7 @@ job.write(" new_name=${k:3} \n")
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  job.write(f' mv "$k" "$new_name" \n')
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  job.write(f' done \n')
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  job.write(" python3 ${j}_analysis.py \n")
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- job.write(" rm -r 0* 1* 2* 3* 4* 5* 6* 7* 8* 9* \n")
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+ job.write(" # rm -r 0* 1* 2* 3* 4* 5* 6* 7* 8* 9* \n")
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  job.write(f' #----------------------- \n')
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  job.write(f' for k in "{tasks2}"; do \n')
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  job.write(f' #-------------------------------------------------- \n')
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
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6
 
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  setup(
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  name = "SAMBA_ilum",
9
- version = "1.0.0.397",
9
+ version = "1.0.0.398",
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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-1.0.0.397 → SAMBA_ilum-1.0.0.398}/README.md RENAMED
File without changes
{SAMBA_ilum-1.0.0.397 → SAMBA_ilum-1.0.0.398}/setup.cfg RENAMED
File without changes