SAMBA-ilum 1.0.0.466__tar.gz → 1.0.0.468__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-1.0.0.466 → samba_ilum-1.0.0.468}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/job.py +37 -37
  5. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/setup.py +1 -1
  6. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/README.md +0 -0
  8. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  16. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  31. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/hubbard_correction.py +0 -0
  52. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/kpoints.py +0 -0
  53. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/lattice_plot3d.py +0 -0
  54. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/make_files.py +0 -0
  55. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/setup.cfg +0 -0
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.466
3
+ Version: 1.0.0.468
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-1.0.0.466 → samba_ilum-1.0.0.468}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.466
3
+ Version: 1.0.0.468
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/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 = '1.0.0.466'
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+ version = '1.0.0.468'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/samba_ilum/src/job.py RENAMED
@@ -112,10 +112,10 @@ job.write(f' echo "$dir0/$i/$j" >> "$dir0/check_list.txt" \n')
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  job.write(f' #===================================================== \n')
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  job.write(f' if [[ "$j" == "xyz-scan" || "$j" == "xy-scan" ]]; then \n')
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  job.write(f' cd $dir0/$i/$j \n')
115
- job.write(f' python3 contcar_update.py \n')
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+ job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
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  job.write(f' cp POSCAR POSCAR.0 \n')
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  job.write(f' cp CONTCAR CONTCAR.0 \n')
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- job.write(" python3 ${j}.py \n")
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+ job.write(" python3 ${j}.py || echo "Erro no ${j}.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' folders2=() \n')
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  job.write(f' for folder in $dir0/$i/$j/*; do \n')
@@ -126,15 +126,15 @@ job.write(f' done \n')
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  job.write(f' #------------------------ \n')
127
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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')
129
- job.write(f' $vasp_std \n')
130
- job.write(f' python3 contcar_update.py \n')
131
- job.write(f' python3 energy_scan.py \n')
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+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
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+ job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
131
+ job.write(f' python3 energy_scan.py || echo "Erro no energy_scan.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
132
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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')
133
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  job.write(f' bzip2 OUTCAR \n')
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  job.write(f' done \n')
135
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  job.write(f' #------------- \n')
136
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  job.write(f' cd $dir0/$i/$j \n')
137
- job.write(" python3 ${j}_analysis.py \n")
137
+ job.write(" python3 ${j}_analysis.py || echo "Erro no ${j}_analysis.py em $dir0/$i/$j" >> $dir0/error_log.txt \n")
138
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  job.write(" # rm -r 0* 1* 2* 3* 4* 5* 6* 7* 8* 9* \n")
139
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  job.write(f' #----------------------- \n')
140
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  job.write(f' for k in "{tasks2}"; do \n')
@@ -151,12 +151,12 @@ job.write(f' cp $dir0/$i/$j/POSCAR $dir0/$i/output/POSCAR \n
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  job.write(f' #==================================================== \n')
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  job.write(f' elif [[ "$j" == "z-scan" || "$j" == "a-scan" ]]; then \n')
153
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  job.write(f' cd $dir0/$i/$j \n')
154
- job.write(f' python3 contcar_update.py \n')
154
+ job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
155
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  job.write(f' cp POSCAR POSCAR.0 \n')
156
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  job.write(f' cp CONTCAR CONTCAR.0 \n')
157
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  job.write(" for p in {1..8}; do \n")
158
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  job.write(f' echo "$p" > "$dir0/$i/$j/check_steps.txt" \n')
159
- job.write(" python3 ${j}.py \n")
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+ job.write(" python3 ${j}.py || echo "Erro no ${j}.py em $dir0/$i/$j" >> $dir0/error_log.txt \n")
160
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  job.write(f' #--------------- \n')
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  job.write(f' folders2=() \n')
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  job.write(f' for folder in $dir0/$i/$j/*; do \n')
@@ -169,9 +169,9 @@ job.write(f' for k in "{folders2}"; do \n')
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  job.write(" prefixo=${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')
173
- job.write(f' python3 contcar_update.py \n')
174
- job.write(f' python3 energy_scan.py \n')
172
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
173
+ job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
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+ job.write(f' python3 energy_scan.py || echo "Erro no energy_scan.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \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')
177
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  job.write(f' cd $dir0/$i/$j \n')
@@ -191,7 +191,7 @@ job.write(f' for k in "{folders2}"; do \n')
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  job.write(" new_name=${k:3} \n")
192
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  job.write(f' mv "$k" "$new_name" \n')
193
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  job.write(f' done \n')
194
- job.write(" python3 ${j}_analysis.py \n")
194
+ job.write(" python3 ${j}_analysis.py || echo "Erro no ${j}_analysis.py em $dir0/$i/$j" >> $dir0/error_log.txt \n")
195
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  job.write(" # rm -r 0* 1* 2* 3* 4* 5* 6* 7* 8* 9* \n")
196
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  job.write(f' #----------------------- \n')
197
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  job.write(f' for k in "{tasks2}"; do \n')
@@ -212,16 +212,16 @@ job.write(f' cp CONTCAR CONTCAR.0 \n')
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  job.write(f' mv INCAR INCAR_relax \n')
213
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  job.write(f' #------------------- \n')
214
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  job.write(f' mv INCAR_relax_frozen INCAR \n')
215
- 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')
216
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  job.write(f' mv OSZICAR OSZICAR_frozen \n')
217
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  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR EIGENVAL IBZKPT vasprun.xml \n')
218
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  job.write(f' mv INCAR INCAR_relax_frozen \n')
219
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  job.write(f' mv OUTCAR OUTCAR_frozen \n')
220
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  job.write(f' #---------------------- \n')
221
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  job.write(f' mv INCAR_relax INCAR \n')
222
- job.write(f' $vasp_std \n')
222
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
223
223
  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR EIGENVAL IBZKPT vasprun.xml \n')
224
- job.write(f' python3 contcar_update.py \n')
224
+ job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
225
225
  job.write(f' #------------------------ \n')
226
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  job.write(f' for k in "{tasks2}"; do \n')
227
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  job.write(f' #-------------------------------------------------- \n')
@@ -238,14 +238,14 @@ job.write(f' cp $dir0/$i/$j/CONTCAR $dir0/$i/output/POSCAR
238
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  job.write(f' #================================= \n')
239
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  job.write(f' elif [ "$string1" == "scf" ]; then \n')
240
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  job.write(f' if [ "$string2" != "SO" ]; then \n')
241
- job.write(f' $vasp_std \n')
241
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
242
242
  job.write(f' for k in "{tasks2}"; do \n')
243
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  job.write(f' if [[ "$k" == "bands" || "$k" == "dos" ]]; then \n')
244
244
  job.write(f' cp $dir0/$i/$j/CHGCAR $dir0/$i/$k/CHGCAR \n')
245
245
  job.write(f' fi \n')
246
246
  job.write(f' done \n')
247
247
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
248
- job.write(f' $vasp_ncl \n')
248
+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
249
249
  job.write(f' for k in "{tasks2}"; do \n')
250
250
  job.write(f' if [[ "$k" == "bands.SO" || "$k" == "dos.SO" ]]; then \n')
251
251
  job.write(f' cp $dir0/$i/$j/CHGCAR $dir0/$i/$k/CHGCAR \n')
@@ -253,13 +253,13 @@ job.write(f' fi \n')
253
253
  job.write(f' done \n')
254
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  job.write(f' fi \n')
255
255
  job.write(f' #------------------- \n')
256
- job.write(f' python3 -m vasprocar \n')
256
+ job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
257
257
  job.write(f' #------------------- \n')
258
258
  job.write(f' # rm -r CHG DOSCAR WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
259
259
  job.write(f' # bzip2 CHGCAR OUTCAR PROCAR LOCPOT \n')
260
260
  job.write(f' rm -r CHG DOSCAR WAVECAR \n')
261
261
  job.write(f' bzip2 CHGCAR OUTCAR PROCAR LOCPOT EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
262
- job.write(f' python3 contcar_update.py \n')
262
+ job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
263
263
  job.write(f' #----------------------------------------------- \n')
264
264
  job.write(f' cp $dir0/$i/$j/CONTCAR $dir0/$i/output/CONTCAR \n')
265
265
  job.write(f' cp $dir0/$i/$j/POSCAR $dir0/$i/output/POSCAR \n')
@@ -290,14 +290,14 @@ job.write(f' mv KPOINTS.$string4 KPOINTS \n')
290
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  job.write(f' fi \n')
291
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  job.write(f' #------------------------------ \n')
292
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  job.write(f' if [ "$string2" != "SO" ]; then \n')
293
- job.write(f' $vasp_std \n')
293
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
294
294
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
295
- job.write(f' $vasp_ncl \n')
295
+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
296
296
  job.write(f' fi \n')
297
297
  job.write(f' #----------------------------------- \n')
298
298
  job.write(f' # rm -r CHG DOSCAR WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
299
299
  job.write(f' rm -r CHG DOSCAR WAVECAR \n')
300
- job.write(f' python3 contcar_update.py \n')
300
+ job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
301
301
  job.write(f' #----------------------------------- \n')
302
302
  job.write(f' if [ "$string4" != "KPOINTS" ]; then \n')
303
303
  job.write(f' cp OUTCAR OUTCAR.$string4 \n')
@@ -307,7 +307,7 @@ job.write(f' fi \n')
307
307
  job.write(f' fi \n')
308
308
  job.write(f' done \n')
309
309
  job.write(f' #------------------- \n')
310
- job.write(f' python3 -m vasprocar \n')
310
+ job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
311
311
  job.write(f' #------------------- \n')
312
312
  job.write(f' # bzip2 CHGCAR OUTCAR* PROCAR* LOCPOT \n')
313
313
  job.write(f' bzip2 CHGCAR OUTCAR* PROCAR* LOCPOT EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
@@ -323,21 +323,21 @@ job.write(f' fi \n')
323
323
  job.write(f' #================================= \n')
324
324
  job.write(f' elif [ "$string1" == "dos" ]; then \n')
325
325
  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" >> $dir0/error_log.txt \n')
327
327
  job.write(f' elif [ "$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
329
  job.write(f' fi \n')
330
- job.write(f' python3 -m vasprocar \n')
330
+ job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
331
331
  job.write(f' # rm -r CHG WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
332
332
  job.write(f' # bzip2 CHGCAR OUTCAR DOSCAR PROCAR \n')
333
333
  job.write(f' rm -r CHG WAVECAR \n')
334
334
  job.write(f' bzip2 CHGCAR OUTCAR DOSCAR PROCAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
335
- job.write(f' python3 contcar_update.py \n')
335
+ job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
336
336
  job.write(f' cp $dir0/$i/$j/CONTCAR $dir0/$i/output/CONTCAR \n')
337
337
  job.write(f' cp $dir0/$i/$j/POSCAR $dir0/$i/output/POSCAR \n')
338
338
  job.write(f' #=================================== \n')
339
339
  job.write(f' elif [ "$string1" == "bader" ]; then \n')
340
- job.write(f' python3 bader_update.py \n')
340
+ job.write(f' python3 bader_update.py || echo "Erro no bader_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
341
341
  job.write(f' #---------------------- \n')
342
342
  job.write(f' folders2=() \n')
343
343
  job.write(f' for folder in $dir0/$i/$j/*; do \n')
@@ -350,11 +350,11 @@ job.write(f' for k in "{folders2}"; do \n')
350
350
  job.write(f' if [ "$k" != "Charge_transfer" ]; then \n')
351
351
  job.write(f' cd $dir0/$i/$j/$k \n')
352
352
  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/$j/$k" >> $dir0/error_log.txt \n')
354
354
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
355
- job.write(f' $vasp_ncl \n')
355
+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
356
356
  job.write(f' fi \n')
357
- job.write(f' python3 -m vasprocar \n')
357
+ job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
358
358
  job.write(f' #------------------- \n')
359
359
  job.write(f' cp -r $dir0/$i/$j/$k/output/Potencial $dir0/$i/$j/Charge_transfer/Potencial_$k \n')
360
360
  job.write(f' rm -r output \n')
@@ -374,10 +374,10 @@ job.write(f' fi \n')
374
374
  job.write(f' done \n')
375
375
  job.write(f' #------------- \n')
376
376
  job.write(f' cd $dir0/$i/$j \n')
377
- job.write(f' python3 charge_transfer.py \n')
377
+ job.write(f' python3 charge_transfer.py || echo "Erro no charge_transfer.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
378
378
  job.write(f' #----------------------------- \n')
379
379
  job.write(f' cd $dir0/$i/$j/Charge_transfer \n')
380
- job.write(f' python3 -m vasprocar \n')
380
+ job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
381
381
  job.write(f' cp -r $dir0/$i/$j/Charge_transfer/output/Charge $dir0/$i/$j/Charge_transfer/Charge_transfer_plot2D \n')
382
382
  job.write(f' mv CHGCAR_Charge_Transfer.vasp CHGCAR_Charge_Transfer \n')
383
383
  job.write(f' # rm -r output CHGCAR_H* CHGCAR_m* \n')
@@ -394,12 +394,12 @@ job.write(f' fi \n')
394
394
  job.write(f' fi \n')
395
395
  job.write(f' done \n')
396
396
  job.write(f' cd $dir0/$i \n')
397
- job.write(f' python3 output.py \n')
398
- job.write(f' python3 BZ_2D.py \n')
399
- job.write(f' python3 lattice_plot3d.py \n')
397
+ job.write(f' python3 output.py || echo "Erro no output.py em $dir0/$i" >> $dir0/error_log.txt \n')
398
+ job.write(f' python3 BZ_2D.py || echo "Erro no BZ_2D.py em $dir0/$i" >> $dir0/error_log.txt \n')
399
+ job.write(f' python3 lattice_plot3d.py || echo "Erro no lattice_plot3d.py em $dir0/$i" >> $dir0/error_log.txt \n')
400
400
  job.write(f' #------------------------ \n')
401
401
  job.write(f' cp -r $dir0/$i/output/POSCAR $dir0/$i/output/POSCAR.info \n')
402
- job.write(f' python3 data-base_json.py \n')
402
+ job.write(f' python3 data-base_json.py || echo "Erro no data-base_json.py em $dir0/$i" >> $dir0/error_log.txt \n')
403
403
  job.write(f' #------------------------ \n')
404
404
  job.write(f' if [ -d "$dir0/completed" ]; then \n')
405
405
  job.write(f' mv $dir0/$i $dir0/completed/$i \n')
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.466",
9
+ version = "1.0.0.468",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.468}/setup.cfg RENAMED
File without changes