SAMBA-ilum 1.0.0.469__tar.gz → 1.0.0.471__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-1.0.0.471}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/job.py +75 -17
  5. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/setup.py +1 -1
  6. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/README.md +0 -0
  8. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  16. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  31. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/hubbard_correction.py +0 -0
  52. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/kpoints.py +0 -0
  53. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/lattice_plot3d.py +0 -0
  54. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/make_files.py +0 -0
  55. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/setup.cfg +0 -0
{samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.469
3
+ Version: 1.0.0.471
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.469
3
+ Version: 1.0.0.471
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/__main__.py RENAMED
@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
16
16
  print(f'{dir_samba}')
17
17
  #--------------------
18
18
 
19
- version = '1.0.0.469'
19
+ version = '1.0.0.471'
20
20
 
21
21
  print(" ")
22
22
  print("=============================================================")
{samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/samba_ilum/src/job.py RENAMED
@@ -126,7 +126,11 @@ job.write(f' done \n')
126
126
  job.write(f' #------------------------ \n')
127
127
  job.write(f' for k in "{folders2}"; do \n')
128
128
  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" >> $dir0/error_log.txt \n')
132
136
  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR INCAR KPOINTS OSZICAR PCDAT POTCAR REPORT XDATCAR vdw_kernel.bindat EIGENVAL IBZKPT vasprun.xml *.py \n')
@@ -169,7 +173,11 @@ job.write(f' for k in "{folders2}"; do \n')
169
173
  job.write(" prefixo=${k:0:3} \n")
170
174
  job.write(f' if [ "$prefixo" != "OK_" ]; then \n')
171
175
  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
183
  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
220
  job.write(f' mv INCAR INCAR_relax \n')
213
221
  job.write(f' #------------------- \n')
214
222
  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
254
  job.write(f' #================================= \n')
239
255
  job.write(f' elif [ "$string1" == "scf" ]; then \n')
240
256
  job.write(f' if [ "$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/$k/CHGCAR \n')
245
265
  job.write(f' fi \n')
246
266
  job.write(f' done \n')
247
267
  job.write(f' elif [ "$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')
@@ -253,7 +277,9 @@ job.write(f' fi \n')
253
277
  job.write(f' done \n')
254
278
  job.write(f' fi \n')
255
279
  job.write(f' #------------------- \n')
256
- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \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" >> $dir0/error_log.txt \n')
282
+ job.write(f' fi \n')
257
283
  job.write(f' #------------------- \n')
258
284
  job.write(f' # rm -r CHG DOSCAR WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
259
285
  job.write(f' # bzip2 CHGCAR OUTCAR PROCAR LOCPOT \n')
@@ -290,9 +316,17 @@ job.write(f' mv KPOINTS.$string4 KPOINTS \n')
290
316
  job.write(f' fi \n')
291
317
  job.write(f' #------------------------------ \n')
292
318
  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')
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')
294
324
  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')
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')
296
330
  job.write(f' fi \n')
297
331
  job.write(f' #----------------------------------- \n')
298
332
  job.write(f' # rm -r CHG DOSCAR WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
@@ -307,7 +341,9 @@ job.write(f' fi \n')
307
341
  job.write(f' fi \n')
308
342
  job.write(f' done \n')
309
343
  job.write(f' #------------------- \n')
310
- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \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" >> $dir0/error_log.txt \n')
346
+ job.write(f' fi \n')
311
347
  job.write(f' #------------------- \n')
312
348
  job.write(f' # bzip2 CHGCAR OUTCAR* PROCAR* LOCPOT \n')
313
349
  job.write(f' bzip2 CHGCAR OUTCAR* PROCAR* LOCPOT EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
@@ -323,11 +359,21 @@ job.write(f' fi \n')
323
359
  job.write(f' #================================= \n')
324
360
  job.write(f' elif [ "$string1" == "dos" ]; then \n')
325
361
  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')
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')
327
367
  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')
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')
329
376
  job.write(f' fi \n')
330
- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
331
377
  job.write(f' # rm -r CHG WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
332
378
  job.write(f' # bzip2 CHGCAR OUTCAR DOSCAR PROCAR \n')
333
379
  job.write(f' rm -r CHG WAVECAR \n')
@@ -350,11 +396,21 @@ job.write(f' for k in "{folders2}"; do \n')
350
396
  job.write(f' if [ "$k" != "Charge_transfer" ]; then \n')
351
397
  job.write(f' cd $dir0/$i/$j/$k \n')
352
398
  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')
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 >> "$dir0/error_log.txt" \n')
403
+ job.write(f' fi \n')
354
404
  job.write(f' elif [ "$string2" == "SO" ]; then \n')
355
- job.write(f' $vasp_ncl || echo "Erro no VASP em $dir0/$i/$j/$k" >> $dir0/error_log.txt \n')
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')
356
413
  job.write(f' fi \n')
357
- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \n')
358
414
  job.write(f' #------------------- \n')
359
415
  job.write(f' cp -r $dir0/$i/$j/$k/output/Potencial $dir0/$i/$j/Charge_transfer/Potencial_$k \n')
360
416
  job.write(f' rm -r output \n')
@@ -377,7 +433,9 @@ job.write(f' cd $dir0/$i/$j \n')
377
433
  job.write(f' python3 charge_transfer.py || echo "Erro no charge_transfer.py em $dir0/$i/$j" >> $dir0/error_log.txt \n')
378
434
  job.write(f' #----------------------------- \n')
379
435
  job.write(f' cd $dir0/$i/$j/Charge_transfer \n')
380
- job.write(f' python3 -m vasprocar || echo "Erro no VASPROCAR em $dir0/$i/$j" >> $dir0/error_log.txt \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')
381
439
  job.write(f' cp -r $dir0/$i/$j/Charge_transfer/output/Charge $dir0/$i/$j/Charge_transfer/Charge_transfer_plot2D \n')
382
440
  job.write(f' mv CHGCAR_Charge_Transfer.vasp CHGCAR_Charge_Transfer \n')
383
441
  job.write(f' # rm -r output CHGCAR_H* CHGCAR_m* \n')
{samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.469",
9
+ version = "1.0.0.471",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.469 → samba_ilum-1.0.0.471}/setup.cfg RENAMED
File without changes