SAMBA-ilum 1.0.0.469__tar.gz → 1.0.0.470__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-1.0.0.469 → samba_ilum-1.0.0.470}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/job.py +60 -12
  5. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/setup.py +1 -1
  6. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/README.md +0 -0
  8. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  16. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  31. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/hubbard_correction.py +0 -0
  52. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/kpoints.py +0 -0
  53. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/lattice_plot3d.py +0 -0
  54. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/make_files.py +0 -0
  55. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.470}/setup.cfg +0 -0
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.469
3
+ Version: 1.0.0.470
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
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  Author-email: augusto-lelis@outlook.com
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.469
3
+ Version: 1.0.0.470
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
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  print(f'{dir_samba}')
17
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  #--------------------
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- version = '1.0.0.469'
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+ version = '1.0.0.470'
20
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21
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  print(" ")
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  print("=============================================================")
@@ -126,7 +126,11 @@ 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' $vasp_std || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \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')
131
+ job.write(f' else \n')
132
+ job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j/$k" >> "$dir0/error_log.txt" \n')
133
+ job.write(f' fi \n')
130
134
  job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
131
135
  job.write(f' python3 energy_scan.py || echo "Erro no energy_scan.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
132
136
  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR INCAR KPOINTS OSZICAR PCDAT POTCAR REPORT XDATCAR vdw_kernel.bindat EIGENVAL IBZKPT vasprun.xml *.py \n')
@@ -169,7 +173,11 @@ job.write(f' for k in "{folders2}"; do \n')
169
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  job.write(" prefixo=${k:0:3} \n")
170
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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 || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \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')
173
181
  job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
174
182
  job.write(f' python3 energy_scan.py || echo "Erro no energy_scan.py em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
175
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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 +220,22 @@ job.write(f' cp CONTCAR CONTCAR.0 \n')
212
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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 || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \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')
216
228
  job.write(f' mv OSZICAR OSZICAR_frozen \n')
217
229
  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR EIGENVAL IBZKPT vasprun.xml \n')
218
230
  job.write(f' mv INCAR INCAR_relax_frozen \n')
219
231
  job.write(f' mv OUTCAR OUTCAR_frozen \n')
220
232
  job.write(f' #---------------------- \n')
221
233
  job.write(f' mv INCAR_relax INCAR \n')
222
- job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \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')
223
239
  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR EIGENVAL IBZKPT vasprun.xml \n')
224
240
  job.write(f' python3 contcar_update.py || echo "Erro no contcar_update.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
225
241
  job.write(f' #------------------------ \n')
@@ -238,14 +254,22 @@ 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 || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \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')
242
262
  job.write(f' for k in "{tasks2}"; do \n')
243
263
  job.write(f' if [[ "$k" == "bands" || "$k" == "dos" ]]; then \n')
244
264
  job.write(f' cp $dir0/$i/$j/CHGCAR $dir0/$i/$k/CHGCAR \n')
245
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  job.write(f' fi \n')
246
266
  job.write(f' done \n')
247
267
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
248
- job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \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')
249
273
  job.write(f' for k in "{tasks2}"; do \n')
250
274
  job.write(f' if [[ "$k" == "bands.SO" || "$k" == "dos.SO" ]]; then \n')
251
275
  job.write(f' cp $dir0/$i/$j/CHGCAR $dir0/$i/$k/CHGCAR \n')
@@ -290,9 +314,17 @@ job.write(f' mv KPOINTS.$string4 KPOINTS \n')
290
314
  job.write(f' fi \n')
291
315
  job.write(f' #------------------------------ \n')
292
316
  job.write(f' if [ "$string2" != "SO" ]; then \n')
293
- job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
317
+ job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR && -f CHGCAR ]]; then \n')
318
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
319
+ job.write(f' else \n')
320
+ job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
321
+ job.write(f' fi \n')
294
322
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
295
- job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
323
+ job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR && -f CHGCAR ]]; then \n')
324
+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
325
+ job.write(f' else \n')
326
+ job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
327
+ job.write(f' fi \n')
296
328
  job.write(f' fi \n')
297
329
  job.write(f' #----------------------------------- \n')
298
330
  job.write(f' # rm -r CHG DOSCAR WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
@@ -323,9 +355,17 @@ job.write(f' fi \n')
323
355
  job.write(f' #================================= \n')
324
356
  job.write(f' elif [ "$string1" == "dos" ]; then \n')
325
357
  job.write(f' if [ "$string2" != "SO" ]; then \n')
326
- job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
358
+ job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
359
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
360
+ job.write(f' else \n')
361
+ job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
362
+ job.write(f' fi \n')
327
363
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
328
- job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
364
+ job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
365
+ job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
366
+ job.write(f' else \n')
367
+ job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j >> "$dir0/error_log.txt" \n')
368
+ job.write(f' fi \n')
329
369
  job.write(f' fi \n')
330
370
  job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
331
371
  job.write(f' # rm -r CHG WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
@@ -350,9 +390,17 @@ job.write(f' for k in "{folders2}"; do \n')
350
390
  job.write(f' if [ "$k" != "Charge_transfer" ]; then \n')
351
391
  job.write(f' cd $dir0/$i/$j/$k \n')
352
392
  job.write(f' if [ "$string2" != "SO" ]; then \n')
353
- job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
393
+ job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
394
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
395
+ job.write(f' else \n')
396
+ job.write(f' echo "Arquivos necessários ausentes em $dir0/$i/$j/$k >> "$dir0/error_log.txt" \n')
397
+ job.write(f' fi \n')
354
398
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
355
- job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
399
+ job.write(f' if [[ -f POSCAR && -f INCAR && -f KPOINTS && -f POTCAR ]]; then \n')
400
+ job.write(f' $vasp_ncl || 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')
356
404
  job.write(f' fi \n')
357
405
  job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
358
406
  job.write(f' #------------------- \n')
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.469",
9
+ version = "1.0.0.470",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
File without changes
File without changes