SAMBA-ilum 1.0.0.470__tar.gz → 1.0.0.472__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 (64) hide show
  1. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/HeteroStructure_Generator.py +4 -3
  5. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/job.py +15 -5
  6. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/setup.py +1 -1
  7. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/LICENSE.txt +0 -0
  8. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/README.md +0 -0
  9. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  31. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/hubbard_correction.py +0 -0
  52. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/kpoints.py +0 -0
  53. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/lattice_plot3d.py +0 -0
  54. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/make_files.py +0 -0
  55. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/setup.cfg +0 -0
{samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/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: 1.0.0.470
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+ Version: 1.0.0.472
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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-1.0.0.470 → samba_ilum-1.0.0.472}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.470
3
+ Version: 1.0.0.472
4
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  Summary: ...
5
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  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/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 = '1.0.0.470'
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+ version = '1.0.0.472'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/HeteroStructure_Generator.py RENAMED
@@ -39,9 +39,10 @@ if (crit_area <= 0.0): crit_area = 0.01
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  #----------------------------------------------------------------------------------------------------------------------------------------------
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  # Rotulo temporário para os ions inequivalentes da célula unitária ----------------------------------------------------------------------------
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  #----------------------------------------------------------------------------------------------------------------------------------------------
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- letters = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u', 'v', 'x', 'z', 'y', 'w' ]
43
- alphabet = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q', 'R', 'S', 'T', 'U', 'V', 'X', 'Z', 'Y', 'W' ]
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- alphabet += ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u', 'v', 'x', 'z', 'y', 'w' ]
42
+ letters = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q', 'R', 'S', 'T', 'U', 'V', 'X', 'Z', 'Y', 'W' ]
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+ alphabet = ['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q', 'R', 'S', 'T', 'U', 'V', 'X', 'Z', 'Y', 'W' ]
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+ # letters = ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u', 'v', 'x', 'z', 'y', 'w' ]
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+ # alphabet += ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o', 'p', 'q', 'r', 's', 't', 'u', 'v', 'x', 'z', 'y', 'w' ]
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  #------------------------------------------------------
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  # Gerando 1040 rótulos temporários para os ions da rede
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  #------------------------------------------------------
{samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/samba_ilum/src/job.py RENAMED
@@ -277,7 +277,9 @@ job.write(f' fi \n')
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  job.write(f' done \n')
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  job.write(f' fi \n')
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  job.write(f' #------------------- \n')
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- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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+ job.write(f' if [[ -f CONTCAR && -f OUTCAR && -f PROCAR && -f KPOINTS && -f LOCPOT ]]; then \n')
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+ job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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+ job.write(f' fi \n')
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  job.write(f' #------------------- \n')
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  job.write(f' # rm -r CHG DOSCAR WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
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  job.write(f' # bzip2 CHGCAR OUTCAR PROCAR LOCPOT \n')
@@ -339,7 +341,9 @@ job.write(f' fi \n')
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  job.write(f' fi \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' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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+ job.write(f' if [[ -f CONTCAR && -f OUTCAR && -f PROCAR && -f KPOINTS && -f LOCPOT ]]; then \n')
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+ job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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+ job.write(f' fi \n')
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  job.write(f' #------------------- \n')
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  job.write(f' # bzip2 CHGCAR OUTCAR* PROCAR* LOCPOT \n')
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  job.write(f' bzip2 CHGCAR OUTCAR* PROCAR* LOCPOT EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
@@ -367,7 +371,9 @@ job.write(f' else \n')
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  job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
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  job.write(f' fi \n')
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  job.write(f' fi \n')
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- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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+ job.write(f' if [[ -f CONTCAR && -f OUTCAR && -f PROCAR && -f KPOINTS && -f DOSCAR ]]; then \n')
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+ job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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+ job.write(f' fi \n')
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  job.write(f' # rm -r CHG WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
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  job.write(f' # bzip2 CHGCAR OUTCAR DOSCAR PROCAR \n')
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  job.write(f' rm -r CHG WAVECAR \n')
@@ -402,7 +408,9 @@ job.write(f' else \n')
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  job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j/$k >> "$dir0/error_log.txt" \n')
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  job.write(f' fi \n')
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  job.write(f' fi \n')
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- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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+ job.write(f' if [[ -f CONTCAR && -f OUTCAR && -f PROCAR && -f KPOINTS && -f LOCPOT ]]; then \n')
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+ job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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+ job.write(f' fi \n')
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  job.write(f' #------------------- \n')
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  job.write(f' cp -r $dir0/$i/$j/$k/output/Potencial $dir0/$i/$j/Charge_transfer/Potencial_$k \n')
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  job.write(f' rm -r output \n')
@@ -425,7 +433,9 @@ job.write(f' cd $dir0/$i/$j \n')
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  job.write(f' python3 charge_transfer.py || echo "Erro no charge_transfer.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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  job.write(f' #----------------------------- \n')
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  job.write(f' cd $dir0/$i/$j/Charge_transfer \n')
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- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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+ job.write(f' if [[ -f CHGCAR_HeteroStructure && -f CHGCAR_material_1 && -f CHGCAR_material_2 ]]; then \n')
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+ job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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+ job.write(f' fi \n')
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  job.write(f' cp -r $dir0/$i/$j/Charge_transfer/output/Charge $dir0/$i/$j/Charge_transfer/Charge_transfer_plot2D \n')
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  job.write(f' mv CHGCAR_Charge_Transfer.vasp CHGCAR_Charge_Transfer \n')
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  job.write(f' # rm -r output CHGCAR_H* CHGCAR_m* \n')
{samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
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  setup(
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  name = "SAMBA_ilum",
9
- version = "1.0.0.470",
9
+ version = "1.0.0.472",
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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-1.0.0.470 → samba_ilum-1.0.0.472}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.470 → samba_ilum-1.0.0.472}/setup.cfg RENAMED
File without changes