SAMBA-ilum 1.0.0.466__tar.gz → 1.0.0.467__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (64) hide show
  1. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/PKG-INFO +1 -1
  2. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/PKG-INFO +1 -1
  3. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/__main__.py +1 -1
  4. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/job.py +12 -12
  5. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/setup.py +1 -1
  6. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/LICENSE.txt +0 -0
  7. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/README.md +0 -0
  8. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/SOURCES.txt +0 -0
  9. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/dependency_links.txt +0 -0
  10. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/entry_points.txt +0 -0
  11. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/requires.txt +0 -0
  12. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/top_level.txt +0 -0
  13. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/__init__.py +0 -0
  14. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/BZ_2D.py +0 -0
  15. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/HeteroStructure_Generator.py +0 -0
  16. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_a-scan +0 -0
  17. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_bader +0 -0
  18. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_bader.SO +0 -0
  19. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_bands +0 -0
  20. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_bands.SO +0 -0
  21. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_dos +0 -0
  22. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_dos.SO +0 -0
  23. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_relax +0 -0
  24. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_scf +0 -0
  25. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_scf.SO +0 -0
  26. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_xy-scan +0 -0
  27. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_xyz-scan +0 -0
  28. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/INCAR_z-scan +0 -0
  29. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input +0 -0
  30. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input +0 -0
  31. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands +0 -0
  32. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar +0 -0
  33. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos +0 -0
  34. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location +0 -0
  35. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot +0 -0
  36. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals +0 -0
  37. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin +0 -0
  38. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/INPUTS/vdw_kernel.bindat +0 -0
  39. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/_info_pseudo.py +0 -0
  40. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/a-scan.py +0 -0
  41. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/a-scan_analysis.py +0 -0
  42. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/bader +0 -0
  43. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/bader_poscar.py +0 -0
  44. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/bader_update.py +0 -0
  45. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/charge_transfer.py +0 -0
  46. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/chgsum.pl +0 -0
  47. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/contcar_update.py +0 -0
  48. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/data-base_json.py +0 -0
  49. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/data-base_union.py +0 -0
  50. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/energy_scan.py +0 -0
  51. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/hubbard_correction.py +0 -0
  52. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/kpoints.py +0 -0
  53. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/lattice_plot3d.py +0 -0
  54. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/make_files.py +0 -0
  55. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/output.py +0 -0
  56. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/potcar.py +0 -0
  57. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/vdW_DF.py +0 -0
  58. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/xy-scan.py +0 -0
  59. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/xy-scan_analysis.py +0 -0
  60. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/xyz-scan.py +0 -0
  61. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/xyz-scan_analysis.py +0 -0
  62. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/z-scan.py +0 -0
  63. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/z-scan_analysis.py +0 -0
  64. {samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/setup.cfg +0 -0
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/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: 1.0.0.467
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/SAMBA_ilum.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: SAMBA_ilum
3
- Version: 1.0.0.466
3
+ Version: 1.0.0.467
4
4
  Summary: ...
5
5
  Author: Augusto de Lelis Araujo
6
6
  Author-email: augusto-lelis@outlook.com
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/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 = '1.0.0.466'
19
+ version = '1.0.0.467'
20
20
 
21
21
  print(" ")
22
22
  print("=============================================================")
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/samba_ilum/src/job.py RENAMED
@@ -126,7 +126,7 @@ 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 \n')
129
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
130
130
  job.write(f' python3 contcar_update.py \n')
131
131
  job.write(f' python3 energy_scan.py \n')
132
132
  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR INCAR KPOINTS OSZICAR PCDAT POTCAR REPORT XDATCAR vdw_kernel.bindat EIGENVAL IBZKPT vasprun.xml *.py \n')
@@ -169,7 +169,7 @@ job.write(f' for k in "{folders2}"; do \n')
169
169
  job.write(" prefixo=${k:0:3} \n")
170
170
  job.write(f' if [ "$prefixo" != "OK_" ]; then \n')
171
171
  job.write(f' cd $dir0/$i/$j/$k \n')
172
- job.write(f' $vasp_std \n')
172
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
173
173
  job.write(f' python3 contcar_update.py \n')
174
174
  job.write(f' python3 energy_scan.py \n')
175
175
  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR INCAR KPOINTS OSZICAR PCDAT POTCAR REPORT XDATCAR vdw_kernel.bindat EIGENVAL IBZKPT vasprun.xml *.py \n')
@@ -212,14 +212,14 @@ job.write(f' cp CONTCAR CONTCAR.0 \n')
212
212
  job.write(f' mv INCAR INCAR_relax \n')
213
213
  job.write(f' #------------------- \n')
214
214
  job.write(f' mv INCAR_relax_frozen INCAR \n')
215
- job.write(f' $vasp_std \n')
215
+ job.write(f' $vasp_std || echo "Erro no VASP em $dir0/$i/$j" >> $dir0/error_log.txt \n')
216
216
  job.write(f' mv OSZICAR OSZICAR_frozen \n')
217
217
  job.write(f' rm -r CHG CHGCAR DOSCAR PROCAR WAVECAR EIGENVAL IBZKPT vasprun.xml \n')
218
218
  job.write(f' mv INCAR INCAR_relax_frozen \n')
219
219
  job.write(f' mv OUTCAR OUTCAR_frozen \n')
220
220
  job.write(f' #---------------------- \n')
221
221
  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
224
  job.write(f' python3 contcar_update.py \n')
225
225
  job.write(f' #------------------------ \n')
@@ -238,14 +238,14 @@ job.write(f' cp $dir0/$i/$j/CONTCAR $dir0/$i/output/POSCAR
238
238
  job.write(f' #================================= \n')
239
239
  job.write(f' elif [ "$string1" == "scf" ]; then \n')
240
240
  job.write(f' if [ "$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" >> $dir0/error_log.txt \n')
242
242
  job.write(f' for k in "{tasks2}"; do \n')
243
243
  job.write(f' if [[ "$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/$k/CHGCAR \n')
@@ -290,9 +290,9 @@ job.write(f' mv KPOINTS.$string4 KPOINTS \n')
290
290
  job.write(f' fi \n')
291
291
  job.write(f' #------------------------------ \n')
292
292
  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" >> $dir0/error_log.txt \n')
296
296
  job.write(f' fi \n')
297
297
  job.write(f' #----------------------------------- \n')
298
298
  job.write(f' # rm -r CHG DOSCAR WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
@@ -323,9 +323,9 @@ job.write(f' fi \n')
323
323
  job.write(f' #================================= \n')
324
324
  job.write(f' elif [ "$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" >> $dir0/error_log.txt \n')
329
329
  job.write(f' fi \n')
330
330
  job.write(f' python3 -m vasprocar \n')
331
331
  job.write(f' # rm -r CHG WAVECAR EIGENVAL IBZKPT OSZICAR PCDAT XDATCAR vasprun.xml \n')
@@ -350,9 +350,9 @@ job.write(f' for k in "{folders2}"; do \n')
350
350
  job.write(f' if [ "$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" >> $dir0/error_log.txt \n')
354
354
  job.write(f' elif [ "$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" >> $dir0/error_log.txt \n')
356
356
  job.write(f' fi \n')
357
357
  job.write(f' python3 -m vasprocar \n')
358
358
  job.write(f' #------------------- \n')
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/setup.py RENAMED
@@ -6,7 +6,7 @@ import json
6
6
 
7
7
  setup(
8
8
  name = "SAMBA_ilum",
9
- version = "1.0.0.466",
9
+ version = "1.0.0.467",
10
10
  entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
11
11
  description = "...",
12
12
  author = "Augusto de Lelis Araujo",
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/README.md RENAMED
File without changes
{samba_ilum-1.0.0.466 → samba_ilum-1.0.0.467}/setup.cfg RENAMED
File without changes