SAMBA-ilum 1.0.0.473__tar.gz → 1.0.0.474__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-1.0.0.473 → samba_ilum-1.0.0.474}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/job.py +50 -96
  5. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/setup.py +1 -1
  6. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/README.md +0 -0
  8. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  16. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  31. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/hubbard_correction.py +0 -0
  52. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/kpoints.py +0 -0
  53. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/lattice_plot3d.py +0 -0
  54. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/make_files.py +0 -0
  55. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/setup.cfg +0 -0
{samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.473
3
+ Version: 1.0.0.474
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.473
3
+ Version: 1.0.0.474
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
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  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/samba_ilum/__main__.py RENAMED
@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
16
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  print(f'{dir_samba}')
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  #--------------------
18
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- version = '1.0.0.473'
19
+ version = '1.0.0.474'
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  print(" ")
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  print("=============================================================")
{samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/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')
114
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  job.write(f' cd $dir0/$i/$j \n')
115
- job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
115
+ job.write(f' python3 contcar_update.py \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 || echo 'Erro no ${j}.py em $dir0/$i/$j' >> $dir0/error_log.txt \n")
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+ job.write(" python3 ${j}.py \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')
@@ -126,19 +126,16 @@ job.write(f' done \n')
126
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  job.write(f' #------------------------ \n')
127
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  job.write(f' for k in "{folders2}"; do \n')
128
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  job.write(f' cd $dir0/$i/$j/$k \n')
129
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
130
- 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' else \n')
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- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j/$k" >> "$dir0/error_log.txt" \n')
133
- job.write(f' fi \n')
134
- job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
135
- job.write(f' python3 energy_scan.py || echo "Erro no energy_scan.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
129
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
130
+ job.write(f' sleep 10 \n')
131
+ job.write(f' python3 contcar_update.py \n')
132
+ job.write(f' python3 energy_scan.py \n')
136
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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')
137
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  job.write(f' bzip2 OUTCAR \n')
138
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  job.write(f' done \n')
139
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  job.write(f' #------------- \n')
140
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  job.write(f' cd $dir0/$i/$j \n')
141
- job.write(" python3 ${j}_analysis.py || echo 'Erro no ${j}_analysis.py em $dir0/$i/$j' >> $dir0/error_log.txt \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")
143
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  job.write(f' #----------------------- \n')
144
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  job.write(f' for k in "{tasks2}"; do \n')
@@ -155,12 +152,12 @@ job.write(f' cp $dir0/$i/$j/POSCAR $dir0/$i/output/POSCAR \n
155
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  job.write(f' #==================================================== \n')
156
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  job.write(f' elif [[ "$j" == "z-scan" || "$j" == "a-scan" ]]; then \n')
157
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  job.write(f' cd $dir0/$i/$j \n')
158
- job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
155
+ job.write(f' python3 contcar_update.py \n')
159
156
  job.write(f' cp POSCAR POSCAR.0 \n')
160
157
  job.write(f' cp CONTCAR CONTCAR.0 \n')
161
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  job.write(" for p in {1..8}; do \n")
162
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  job.write(f' echo "$p" > "$dir0/$i/$j/check_steps.txt" \n')
163
- job.write(" python3 ${j}.py || echo 'Erro no ${j}.py em $dir0/$i/$j' >> $dir0/error_log.txt \n")
160
+ job.write(" python3 ${j}.py \n")
164
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  job.write(f' #--------------- \n')
165
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  job.write(f' folders2=() \n')
166
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  job.write(f' for folder in $dir0/$i/$j/*; do \n')
@@ -173,13 +170,10 @@ job.write(f' for k in "{folders2}"; do \n')
173
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  job.write(" prefixo=${k:0:3} \n")
174
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  job.write(f' if [ "$prefixo" != "OK_" ]; then \n')
175
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  job.write(f' cd $dir0/$i/$j/$k \n')
176
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
177
- job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
178
- job.write(f' else \n')
179
- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j/$k" >> "$dir0/error_log.txt" \n')
180
- job.write(f' fi \n')
181
- job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
182
- job.write(f' python3 energy_scan.py || echo "Erro no energy_scan.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
173
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
174
+ job.write(f' sleep 10 \n')
175
+ job.write(f' python3 contcar_update.py \n')
176
+ job.write(f' python3 energy_scan.py \n')
183
177
  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')
184
178
  job.write(f' bzip2 OUTCAR \n')
185
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  job.write(f' cd $dir0/$i/$j \n')
@@ -199,7 +193,7 @@ job.write(f' for k in "{folders2}"; do \n')
199
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  job.write(" new_name=${k:3} \n")
200
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  job.write(f' mv "$k" "$new_name" \n')
201
195
  job.write(f' done \n')
202
- job.write(" python3 ${j}_analysis.py || echo 'Erro no ${j}_analysis.py em $dir0/$i/$j' >> $dir0/error_log.txt \n")
196
+ job.write(" python3 ${j}_analysis.py \n")
203
197
  job.write(" # rm -r 0* 1* 2* 3* 4* 5* 6* 7* 8* 9* \n")
204
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  job.write(f' #----------------------- \n')
205
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  job.write(f' for k in "{tasks2}"; do \n')
@@ -220,24 +214,18 @@ job.write(f' cp CONTCAR CONTCAR.0 \n')
220
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  job.write(f' mv INCAR INCAR_relax \n')
221
215
  job.write(f' #------------------- \n')
222
216
  job.write(f' mv INCAR_relax_frozen INCAR \n')
223
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
224
- job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
225
- job.write(f' else \n')
226
- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
227
- job.write(f' fi \n')
217
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
218
+ job.write(f' sleep 30 \n')
228
219
  job.write(f' mv OSZICAR OSZICAR_frozen \n')
229
220
  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR EIGENVAL IBZKPT vasprun.xml \n')
230
221
  job.write(f' mv INCAR INCAR_relax_frozen \n')
231
222
  job.write(f' mv OUTCAR OUTCAR_frozen \n')
232
223
  job.write(f' #---------------------- \n')
233
224
  job.write(f' mv INCAR_relax INCAR \n')
234
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
235
- job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
236
- job.write(f' else \n')
237
- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
238
- job.write(f' fi \n')
225
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
226
+ job.write(f' sleep 30 \n')
239
227
  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR EIGENVAL IBZKPT vasprun.xml \n')
240
- job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
228
+ job.write(f' python3 contcar_update.py \n')
241
229
  job.write(f' #------------------------ \n')
242
230
  job.write(f' for k in "{tasks2}"; do \n')
243
231
  job.write(f' #-------------------------------------------------- \n')
@@ -254,22 +242,16 @@ job.write(f' cp $dir0/$i/$j/CONTCAR $dir0/$i/output/POSCAR
254
242
  job.write(f' #================================= \n')
255
243
  job.write(f' elif [ "$string1" == "scf" ]; then \n')
256
244
  job.write(f' if [ "$string2" != "SO" ]; then \n')
257
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
258
- job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
259
- job.write(f' else \n')
260
- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
261
- job.write(f' fi \n')
245
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
246
+ job.write(f' sleep 30 \n')
262
247
  job.write(f' for k in "{tasks2}"; do \n')
263
248
  job.write(f' if [[ "$k" == "bands" || "$k" == "dos" ]]; then \n')
264
249
  job.write(f' cp $dir0/$i/$j/CHGCAR $dir0/$i/$k/CHGCAR \n')
265
250
  job.write(f' fi \n')
266
251
  job.write(f' done \n')
267
252
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
268
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
269
- job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
270
- job.write(f' else \n')
271
- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
272
- job.write(f' fi \n')
253
+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
254
+ job.write(f' sleep 30 \n')
273
255
  job.write(f' for k in "{tasks2}"; do \n')
274
256
  job.write(f' if [[ "$k" == "bands.SO" || "$k" == "dos.SO" ]]; then \n')
275
257
  job.write(f' cp $dir0/$i/$j/CHGCAR $dir0/$i/$k/CHGCAR \n')
@@ -277,15 +259,13 @@ job.write(f' fi \n')
277
259
  job.write(f' done \n')
278
260
  job.write(f' fi \n')
279
261
  job.write(f' #------------------- \n')
280
- job.write(f' if [[ -f CONTCAR && -f OUTCAR && -f PROCAR && -f KPOINTS && -f LOCPOT ]]; then \n')
281
- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
282
- job.write(f' fi \n')
262
+ job.write(f' python3 -m vasprocar \n')
283
263
  job.write(f' #------------------- \n')
284
264
  job.write(f' # rm -r CHG DOSCAR WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
285
265
  job.write(f' # bzip2 CHGCAR OUTCAR PROCAR LOCPOT \n')
286
266
  job.write(f' rm -r CHG DOSCAR WAVECAR \n')
287
267
  job.write(f' bzip2 CHGCAR OUTCAR PROCAR LOCPOT EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
288
- job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
268
+ job.write(f' python3 contcar_update.py \n')
289
269
  job.write(f' #----------------------------------------------- \n')
290
270
  job.write(f' cp $dir0/$i/$j/CONTCAR $dir0/$i/output/CONTCAR \n')
291
271
  job.write(f' cp $dir0/$i/$j/POSCAR $dir0/$i/output/POSCAR \n')
@@ -316,22 +296,16 @@ job.write(f' mv KPOINTS.$string4 KPOINTS \n')
316
296
  job.write(f' fi \n')
317
297
  job.write(f' #------------------------------ \n')
318
298
  job.write(f' if [ "$string2" != "SO" ]; then \n')
319
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR && -f CHGCAR ]]; then \n')
320
- job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
321
- job.write(f' else \n')
322
- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
323
- job.write(f' fi \n')
299
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
300
+ job.write(f' sleep 30 \n')
324
301
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
325
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR && -f CHGCAR ]]; then \n')
326
- job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
327
- job.write(f' else \n')
328
- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
329
- job.write(f' fi \n')
302
+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
303
+ job.write(f' sleep 30 \n')
330
304
  job.write(f' fi \n')
331
305
  job.write(f' #----------------------------------- \n')
332
306
  job.write(f' # rm -r CHG DOSCAR WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
333
307
  job.write(f' rm -r CHG DOSCAR WAVECAR \n')
334
- job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
308
+ job.write(f' python3 contcar_update.py \n')
335
309
  job.write(f' #----------------------------------- \n')
336
310
  job.write(f' if [ "$string4" != "KPOINTS" ]; then \n')
337
311
  job.write(f' cp OUTCAR OUTCAR.$string4 \n')
@@ -341,9 +315,7 @@ job.write(f' fi \n')
341
315
  job.write(f' fi \n')
342
316
  job.write(f' done \n')
343
317
  job.write(f' #------------------- \n')
344
- job.write(f' if [[ -f CONTCAR && -f OUTCAR && -f PROCAR && -f KPOINTS && -f LOCPOT ]]; then \n')
345
- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
346
- job.write(f' fi \n')
318
+ job.write(f' python3 -m vasprocar \n')
347
319
  job.write(f' #------------------- \n')
348
320
  job.write(f' # bzip2 CHGCAR OUTCAR* PROCAR* LOCPOT \n')
349
321
  job.write(f' bzip2 CHGCAR OUTCAR* PROCAR* LOCPOT EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
@@ -359,31 +331,23 @@ job.write(f' fi \n')
359
331
  job.write(f' #================================= \n')
360
332
  job.write(f' elif [ "$string1" == "dos" ]; then \n')
361
333
  job.write(f' if [ "$string2" != "SO" ]; then \n')
362
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
363
- job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
364
- job.write(f' else \n')
365
- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
366
- job.write(f' fi \n')
334
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
335
+ job.write(f' sleep 30 \n')
367
336
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
368
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
369
- job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
370
- job.write(f' else \n')
371
- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
372
- job.write(f' fi \n')
373
- job.write(f' fi \n')
374
- job.write(f' if [[ -f CONTCAR && -f OUTCAR && -f PROCAR && -f KPOINTS && -f DOSCAR ]]; then \n')
375
- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
337
+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
338
+ job.write(f' sleep 30 \n')
376
339
  job.write(f' fi \n')
340
+ job.write(f' python3 -m vasprocar \n')
377
341
  job.write(f' # rm -r CHG WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
378
342
  job.write(f' # bzip2 CHGCAR OUTCAR DOSCAR PROCAR \n')
379
343
  job.write(f' rm -r CHG WAVECAR \n')
380
344
  job.write(f' bzip2 CHGCAR OUTCAR DOSCAR PROCAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
381
- job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
345
+ job.write(f' python3 contcar_update.py \n')
382
346
  job.write(f' cp $dir0/$i/$j/CONTCAR $dir0/$i/output/CONTCAR \n')
383
347
  job.write(f' cp $dir0/$i/$j/POSCAR $dir0/$i/output/POSCAR \n')
384
348
  job.write(f' #=================================== \n')
385
349
  job.write(f' elif [ "$string1" == "bader" ]; then \n')
386
- job.write(f' python3 bader_update.py || echo "Erro no bader_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
350
+ job.write(f' python3 bader_update.py \n')
387
351
  job.write(f' #---------------------- \n')
388
352
  job.write(f' folders2=() \n')
389
353
  job.write(f' for folder in $dir0/$i/$j/*; do \n')
@@ -396,21 +360,13 @@ job.write(f' for k in "{folders2}"; do \n')
396
360
  job.write(f' if [ "$k" != "Charge_transfer" ]; then \n')
397
361
  job.write(f' cd $dir0/$i/$j/$k \n')
398
362
  job.write(f' if [ "$string2" != "SO" ]; then \n')
399
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
400
- job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
401
- job.write(f' else \n')
402
- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j/$k >> "$dir0/error_log.txt" \n')
403
- job.write(f' fi \n')
363
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
364
+ job.write(f' sleep 30 \n')
404
365
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
405
- job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
406
- job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
407
- job.write(f' else \n')
408
- job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j/$k >> "$dir0/error_log.txt" \n')
409
- job.write(f' fi \n')
410
- job.write(f' fi \n')
411
- job.write(f' if [[ -f CONTCAR && -f OUTCAR && -f PROCAR && -f KPOINTS && -f LOCPOT ]]; then \n')
412
- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
366
+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
367
+ job.write(f' sleep 30 \n')
413
368
  job.write(f' fi \n')
369
+ job.write(f' python3 -m vasprocar \n')
414
370
  job.write(f' #------------------- \n')
415
371
  job.write(f' cp -r $dir0/$i/$j/$k/output/Potencial $dir0/$i/$j/Charge_transfer/Potencial_$k \n')
416
372
  job.write(f' rm -r output \n')
@@ -430,12 +386,10 @@ job.write(f' fi \n')
430
386
  job.write(f' done \n')
431
387
  job.write(f' #------------- \n')
432
388
  job.write(f' cd $dir0/$i/$j \n')
433
- job.write(f' python3 charge_transfer.py || echo "Erro no charge_transfer.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
389
+ job.write(f' python3 charge_transfer.py \n')
434
390
  job.write(f' #----------------------------- \n')
435
391
  job.write(f' cd $dir0/$i/$j/Charge_transfer \n')
436
- job.write(f' if [[ -f CHGCAR_HeteroStructure && -f CHGCAR_material_1 && -f CHGCAR_material_2 ]]; then \n')
437
- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
438
- job.write(f' fi \n')
392
+ job.write(f' python3 -m vasprocar \n')
439
393
  job.write(f' cp -r $dir0/$i/$j/Charge_transfer/output/Charge $dir0/$i/$j/Charge_transfer/Charge_transfer_plot2D \n')
440
394
  job.write(f' mv CHGCAR_Charge_Transfer.vasp CHGCAR_Charge_Transfer \n')
441
395
  job.write(f' # rm -r output CHGCAR_H* CHGCAR_m* \n')
@@ -452,12 +406,12 @@ job.write(f' fi \n')
452
406
  job.write(f' fi \n')
453
407
  job.write(f' done \n')
454
408
  job.write(f' cd $dir0/$i \n')
455
- job.write(f' python3 output.py || echo "Erro no output.py em $dir0/$i" >> $dir0/error_log.txt \n')
456
- job.write(f' python3 BZ_2D.py || echo "Erro no BZ_2D.py em $dir0/$i" >> $dir0/error_log.txt \n')
457
- job.write(f' python3 lattice_plot3d.py || echo "Erro no lattice_plot3d.py em $dir0/$i" >> $dir0/error_log.txt \n')
409
+ job.write(f' python3 output.py \n')
410
+ job.write(f' python3 BZ_2D.py \n')
411
+ job.write(f' python3 lattice_plot3d.py \n')
458
412
  job.write(f' #------------------------ \n')
459
413
  job.write(f' cp -r $dir0/$i/output/POSCAR $dir0/$i/output/POSCAR.info \n')
460
- job.write(f' python3 data-base_json.py || echo "Erro no data-base_json.py em $dir0/$i" >> $dir0/error_log.txt \n')
414
+ job.write(f' python3 data-base_json.py \n')
461
415
  job.write(f' #------------------------ \n')
462
416
  job.write(f' if [ -d "$dir0/completed" ]; then \n')
463
417
  job.write(f' mv $dir0/$i $dir0/completed/$i \n')
@@ -465,7 +419,7 @@ job.write(f' fi \n')
465
419
  job.write(f' #------------------------ \n')
466
420
  job.write(f' done \n')
467
421
  job.write(f' fi \n')
468
- job.write(f' sleep 5 \n')
422
+ job.write(f' sleep 10 \n')
469
423
  job.write(f'done \n')
470
424
  #====================
471
425
  job.close()
{samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.473",
9
+ version = "1.0.0.474",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.473 → samba_ilum-1.0.0.474}/setup.cfg RENAMED
File without changes