SAMBA-ilum 1.0.0.393__tar.gz → 1.0.0.394__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-1.0.0.393 → SAMBA_ilum-1.0.0.394}/PKG-INFO +1 -1
  2. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/__main__.py +1 -1
  4. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_a-scan +2 -1
  5. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bader +3 -2
  6. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bader.SO +3 -2
  7. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bands +3 -2
  8. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bands.SO +3 -2
  9. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_dos +3 -2
  10. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_dos.SO +3 -2
  11. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_relax +2 -1
  12. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_scf +3 -2
  13. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_scf.SO +3 -2
  14. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_xy-scan +2 -1
  15. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_xyz-scan +2 -1
  16. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_z-scan +2 -1
  17. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/data-base_json.py +4 -3
  18. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/setup.py +1 -1
  19. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/LICENSE.txt +0 -0
  20. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/README.md +0 -0
  21. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  22. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  23. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  24. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/SAMBA_ilum.egg-info/requires.txt +0 -0
  25. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  26. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/__init__.py +0 -0
  27. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  28. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  29. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  30. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  31. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  32. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  33. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  34. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  35. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  36. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  37. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  38. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/OLD/a-scan.py +0 -0
  39. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/OLD/a-scan_analysis.py +0 -0
  40. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/OLD/job.py +0 -0
  41. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/OLD/z-scan.py +0 -0
  42. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/OLD/z-scan_analysis.py +0 -0
  43. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/_info_pseudo.py +0 -0
  44. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/a-scan.py +0 -0
  45. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/a-scan_analysis.py +0 -0
  46. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/bader +0 -0
  47. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/bader_poscar.py +0 -0
  48. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/bader_update.py +0 -0
  49. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/charge_transfer.py +0 -0
  50. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/chgsum.pl +0 -0
  51. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/contcar_update.py +0 -0
  52. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/data-base_union.py +0 -0
  53. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/energy_scan.py +0 -0
  54. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/job.py +0 -0
  55. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/kpoints.py +0 -0
  56. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/lattice_plot3d.py +0 -0
  57. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/make_files.py +0 -0
  58. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/output.py +0 -0
  59. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/potcar.py +0 -0
  60. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/vdW_DF.py +0 -0
  61. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/xy-scan.py +0 -0
  62. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/xy-scan_analysis.py +0 -0
  63. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/xyz-scan.py +0 -0
  64. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  65. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/z-scan.py +0 -0
  66. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/z-scan_analysis.py +0 -0
  67. {SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/setup.cfg +0 -0
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
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  Name: SAMBA_ilum
3
- Version: 1.0.0.393
3
+ Version: 1.0.0.394
4
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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-1.0.0.393 → SAMBA_ilum-1.0.0.394}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.1
2
2
  Name: SAMBA-ilum
3
- Version: 1.0.0.393
3
+ Version: 1.0.0.394
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/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 = '1.0.0.393'
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+ version = '1.0.0.394'
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  print(" ")
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  print("=============================================================")
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_a-scan RENAMED
@@ -8,7 +8,8 @@ SIGMA = 0.001
8
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  NSW = 0
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  ISIF = 2
10
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  IBRION = 2
11
- LREAL = replace_lreal
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+ # LREAL = replace_lreal
12
+ LREAL = Auto
12
13
  ENCUT = replace_encut
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  IVDW = replace_vdW
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  # vdW_DF
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bader RENAMED
@@ -8,9 +8,10 @@ SIGMA = 0.001
8
8
  NSW = 0
9
9
  ISIF = 2
10
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  IBRION = 2
11
- LREAL = replace_lreal
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- IVDW = replace_vdW
11
+ # LREAL = replace_lreal
12
+ LREAL = Auto
13
13
  ENCUT = replace_encut
14
+ IVDW = replace_vdW
14
15
  # AMIN = 0.01
15
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  # KSPACING
16
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  # KGAMMA
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bader.SO RENAMED
@@ -8,9 +8,10 @@ SIGMA = 0.001
8
8
  NSW = 0
9
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  ISIF = 2
10
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  IBRION = 2
11
- LREAL = replace_lreal
12
- IVDW = replace_vdW
11
+ # LREAL = replace_lreal
12
+ LREAL = Auto
13
13
  ENCUT = replace_encut
14
+ IVDW = replace_vdW
14
15
  # AMIN = 0.01
15
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  # KSPACING
16
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  # KGAMMA
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bands RENAMED
@@ -10,9 +10,10 @@ ISIF = 2
10
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  IBRION = 2
11
11
  ICHARG = 11
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  LCHARG = .FALSE.
13
- LREAL = replace_lreal
14
- IVDW = replace_vdW
13
+ # LREAL = replace_lreal
14
+ LREAL = Auto
15
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  ENCUT = replace_encut
16
+ IVDW = replace_vdW
16
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  # AMIN = 0.01
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  # LDIPOL = .TRUE.
18
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  # IDIPOL = 3
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bands.SO RENAMED
@@ -10,9 +10,10 @@ ISIF = 2
10
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  IBRION = 2
11
11
  ICHARG = 11
12
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  LCHARG = .FALSE.
13
- LREAL = replace_lreal
14
- IVDW = replace_vdW
13
+ # LREAL = replace_lreal
14
+ LREAL = Auto
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  ENCUT = replace_encut
16
+ IVDW = replace_vdW
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  # AMIN = 0.01
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  # LDIPOL = .TRUE.
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  # IDIPOL = 3
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_dos RENAMED
@@ -9,9 +9,10 @@ NEDOS = 3001
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  NSW = 0
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  ISIF = 2
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  IBRION = 2
12
- LREAL = replace_lreal
13
- IVDW = replace_vdW
12
+ # LREAL = replace_lreal
13
+ LREAL = Auto
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14
  ENCUT = replace_encut
15
+ IVDW = replace_vdW
15
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  # AMIN = 0.01
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  # KSPACING
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  # KGAMMA
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_dos.SO RENAMED
@@ -9,9 +9,10 @@ NEDOS = 3001
9
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  NSW = 0
10
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  ISIF = 2
11
11
  IBRION = 2
12
- LREAL = replace_lreal
13
- IVDW = replace_vdW
12
+ # LREAL = replace_lreal
13
+ LREAL = Auto
14
14
  ENCUT = replace_encut
15
+ IVDW = replace_vdW
15
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  # AMIN = 0.01
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  # KSPACING
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  # KGAMMA
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_relax RENAMED
@@ -8,7 +8,8 @@ SIGMA = 0.001
8
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  NSW = 999
9
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  ISIF = 2
10
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  IBRION = 2
11
- LREAL = replace_lreal
11
+ # LREAL = replace_lreal
12
+ LREAL = Auto
12
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  ENCUT = replace_encut
13
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  IVDW = replace_vdW
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  # vdW_DF
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_scf RENAMED
@@ -8,9 +8,10 @@ SIGMA = 0.001
8
8
  NSW = 0
9
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  ISIF = 2
10
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  IBRION = 2
11
- LREAL = replace_lreal
12
- IVDW = replace_vdW
11
+ # LREAL = replace_lreal
12
+ LREAL = Auto
13
13
  ENCUT = replace_encut
14
+ IVDW = replace_vdW
14
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  # AMIN = 0.01
15
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  # KSPACING
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  # KGAMMA
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_scf.SO RENAMED
@@ -8,9 +8,10 @@ SIGMA = 0.001
8
8
  NSW = 0
9
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  ISIF = 2
10
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  IBRION = 2
11
- LREAL = replace_lreal
12
- IVDW = replace_vdW
11
+ # LREAL = replace_lreal
12
+ LREAL = Auto
13
13
  ENCUT = replace_encut
14
+ IVDW = replace_vdW
14
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  # AMIN = 0.01
15
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  # KSPACING
16
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  # KGAMMA
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_xy-scan RENAMED
@@ -8,7 +8,8 @@ SIGMA = 0.001
8
8
  NSW = 0
9
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  ISIF = 2
10
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  IBRION = 2
11
- LREAL = replace_lreal
11
+ # LREAL = replace_lreal
12
+ LREAL = Auto
12
13
  ENCUT = replace_encut
13
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  IVDW = replace_vdW
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  # vdW_DF
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_xyz-scan RENAMED
@@ -8,7 +8,8 @@ SIGMA = 0.001
8
8
  NSW = 0
9
9
  ISIF = 2
10
10
  IBRION = 2
11
- LREAL = replace_lreal
11
+ # LREAL = replace_lreal
12
+ LREAL = Auto
12
13
  ENCUT = replace_encut
13
14
  IVDW = replace_vdW
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  # vdW_DF
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_z-scan RENAMED
@@ -8,7 +8,8 @@ SIGMA = 0.001
8
8
  NSW = 0
9
9
  ISIF = 2
10
10
  IBRION = 2
11
- LREAL = replace_lreal
11
+ # LREAL = replace_lreal
12
+ LREAL = Auto
12
13
  ENCUT = replace_encut
13
14
  IVDW = replace_vdW
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15
  # vdW_DF
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/data-base_json.py RENAMED
@@ -119,18 +119,19 @@ if os.path.isfile('output/POSCAR.info'):
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  area_perc_mismatch = []; angle_perc_mismatch = []; rotation_angle = []
120
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  perc_area_change = []; perc_mod_vectors_change = []; perc_angle_change = []
121
121
  supercell_matrix = []; deformation_matrix = []; strain_matrix = []
122
- #-------------------------------------------------------------------
122
+ shift_plane = []
123
+ #---------------------
123
124
  passo = n_materials +1
124
125
  passo += 4
125
126
  temp1 = str(VTemp[passo]).replace('_', ' ').split()
126
127
  area_perc_mismatch.append([float(temp1[0]), float(temp1[1])])
127
128
  if (n_materials == 3):
128
129
  area_perc_mismatch.append([float(temp1[2]), float(temp1[3])])
129
- #-------------------------------------------------------------------
130
+ #---------------------------------------------------------------
130
131
  passo += 4
131
132
  temp1 = str(VTemp[passo]).replace('_', ' ').split()
132
133
  for ii in range(len(temp1)): perc_area_change.append(float(temp1[ii]))
133
- #-------------------------------------------------------------------------
134
+ #---------------------------------------------------------------------
134
135
  passo += 4
135
136
  temp1 = str(VTemp[passo]).replace('_', ' ').split()
136
137
  perc_mod_vectors_change.append([float(temp1[0]), float(temp1[1])])
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.393",
9
+ version = "1.0.0.394",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/README.md RENAMED
File without changes
{SAMBA_ilum-1.0.0.393 → SAMBA_ilum-1.0.0.394}/setup.cfg RENAMED
File without changes