SAMBA-ilum 1.0.0.465__tar.gz → 1.0.0.467__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-1.0.0.465 → samba_ilum-1.0.0.467}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/job.py +12 -12
  5. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/make_files.py +1 -1
  6. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/setup.py +1 -1
  7. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/LICENSE.txt +0 -0
  8. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/README.md +0 -0
  9. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  10. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  11. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  12. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/requires.txt +0 -0
  13. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  14. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/__init__.py +0 -0
  15. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/BZ_2D.py +0 -0
  16. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  17. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  18. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  19. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  20. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  21. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  22. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  23. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  24. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  25. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  26. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  27. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  28. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  29. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  30. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  31. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  32. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  33. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  34. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  35. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  36. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  37. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  38. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  39. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  40. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/_info_pseudo.py +0 -0
  41. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/a-scan.py +0 -0
  42. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/a-scan_analysis.py +0 -0
  43. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/bader +0 -0
  44. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/bader_poscar.py +0 -0
  45. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/bader_update.py +0 -0
  46. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/charge_transfer.py +0 -0
  47. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/chgsum.pl +0 -0
  48. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/contcar_update.py +0 -0
  49. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/data-base_json.py +0 -0
  50. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/data-base_union.py +0 -0
  51. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/energy_scan.py +0 -0
  52. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/hubbard_correction.py +0 -0
  53. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/kpoints.py +0 -0
  54. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/lattice_plot3d.py +0 -0
  55. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/setup.cfg +0 -0
{samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.1
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  Name: SAMBA_ilum
3
- Version: 1.0.0.465
3
+ Version: 1.0.0.467
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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-1.0.0.465 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.465
3
+ Version: 1.0.0.467
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-1.0.0.465 → samba_ilum-1.0.0.467}/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 = '1.0.0.465'
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+ version = '1.0.0.467'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/job.py RENAMED
@@ -126,7 +126,7 @@ job.write(f' done \n')
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  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' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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  job.write(f' python3 contcar_update.py \n')
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  job.write(f' python3 energy_scan.py \n')
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  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR INCAR KPOINTS OSZICAR PCDAT POTCAR REPORT XDATCAR vdw_kernel.bindat EIGENVAL IBZKPT vasprun.xml *.py \n')
@@ -169,7 +169,7 @@ job.write(f' for k in "{folders2}"; do \n')
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  job.write(" prefixo=${k:0:3} \n")
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  job.write(f' if [ "$prefixo" != "OK_" ]; then \n')
171
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  job.write(f' cd $dir0/$i/$j/$k \n')
172
- job.write(f' $vasp_std \n')
172
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
173
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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')
@@ -212,14 +212,14 @@ job.write(f' cp CONTCAR CONTCAR.0 \n')
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  job.write(f' mv INCAR INCAR_relax \n')
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  job.write(f' #------------------- \n')
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  job.write(f' mv INCAR_relax_frozen INCAR \n')
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- job.write(f' $vasp_std \n')
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+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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  job.write(f' mv OSZICAR OSZICAR_frozen \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' mv INCAR INCAR_relax_frozen \n')
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  job.write(f' mv OUTCAR OUTCAR_frozen \n')
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  job.write(f' #---------------------- \n')
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  job.write(f' mv INCAR_relax INCAR \n')
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- job.write(f' $vasp_std \n')
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+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \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' #------------------------ \n')
@@ -238,14 +238,14 @@ job.write(f' cp $dir0/$i/$j/CONTCAR $dir0/$i/output/POSCAR
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  job.write(f' #================================= \n')
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  job.write(f' elif [ "$string1" == "scf" ]; then \n')
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  job.write(f' if [ "$string2" != "SO" ]; then \n')
241
- job.write(f' $vasp_std \n')
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+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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  job.write(f' for k in "{tasks2}"; do \n')
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  job.write(f' if [[ "$k" == "bands" || "$k" == "dos" ]]; then \n')
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  job.write(f' cp $dir0/$i/$j/CHGCAR $dir0/$i/$k/CHGCAR \n')
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  job.write(f' fi \n')
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  job.write(f' done \n')
247
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  job.write(f' elif [ "$string2" == "SO" ]; then \n')
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- job.write(f' $vasp_ncl \n')
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+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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  job.write(f' for k in "{tasks2}"; do \n')
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  job.write(f' if [[ "$k" == "bands.SO" || "$k" == "dos.SO" ]]; then \n')
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  job.write(f' cp $dir0/$i/$j/CHGCAR $dir0/$i/$k/CHGCAR \n')
@@ -290,9 +290,9 @@ job.write(f' mv KPOINTS.$string4 KPOINTS \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' if [ "$string2" != "SO" ]; then \n')
293
- job.write(f' $vasp_std \n')
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+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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  job.write(f' elif [ "$string2" == "SO" ]; then \n')
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- job.write(f' $vasp_ncl \n')
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+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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  job.write(f' fi \n')
297
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  job.write(f' #----------------------------------- \n')
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  job.write(f' # rm -r CHG DOSCAR WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
@@ -323,9 +323,9 @@ job.write(f' fi \n')
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  job.write(f' #================================= \n')
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  job.write(f' elif [ "$string1" == "dos" ]; then \n')
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  job.write(f' if [ "$string2" != "SO" ]; then \n')
326
- job.write(f' $vasp_std \n')
326
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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  job.write(f' elif [ "$string2" == "SO" ]; then \n')
328
- job.write(f' $vasp_ncl \n')
328
+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
329
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  job.write(f' fi \n')
330
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  job.write(f' python3 -m vasprocar \n')
331
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  job.write(f' # rm -r CHG WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
@@ -350,9 +350,9 @@ job.write(f' for k in "{folders2}"; do \n')
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  job.write(f' if [ "$k" != "Charge_transfer" ]; then \n')
351
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  job.write(f' cd $dir0/$i/$j/$k \n')
352
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  job.write(f' if [ "$string2" != "SO" ]; then \n')
353
- job.write(f' $vasp_std \n')
353
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
354
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  job.write(f' elif [ "$string2" == "SO" ]; then \n')
355
- job.write(f' $vasp_ncl \n')
355
+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
356
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  job.write(f' fi \n')
357
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  job.write(f' python3 -m vasprocar \n')
358
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  job.write(f' #------------------- \n')
{samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/samba_ilum/src/make_files.py RENAMED
@@ -544,7 +544,7 @@ for i in range(len(files)):
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  dir_output = dir_out + '/' + files[i] + '/' + task[j] + '/INCAR_relax_frozen'
545
545
  shutil.copyfile(dir_incar, dir_output)
546
546
  with open(dir_output, "r") as file: content = file.read()
547
- content = content.replace('NSW = 999', 'NSW = 0')
547
+ content = content.replace('NSW', 'NSW = 0 # ')
548
548
  with open(dir_output, "w") as file: file.write(content)
549
549
  #------------------------------------------------------------
550
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  if (U_correction == 1):
{samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.465",
9
+ version = "1.0.0.467",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.465 → samba_ilum-1.0.0.467}/setup.cfg RENAMED
File without changes