SAMBA-ilum 1.0.0.418__tar.gz → 1.0.0.420__tar.gz

{samba_ilum-1.0.0.418 → samba_ilum-1.0.0.420}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.418
+Version: 1.0.0.420
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.418 → samba_ilum-1.0.0.420}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.418
+Version: 1.0.0.420
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.418 → samba_ilum-1.0.0.420}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.418'
+version = '1.0.0.420'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.418 → samba_ilum-1.0.0.420}/samba_ilum/src/BZ_2D.py

@@ -1,5 +1,6 @@
 #-----------------
 import numpy as np
+import sys
 import os
 #----------------
 import matplotlib
@@ -16,9 +17,15 @@ from scipy.spatial import Voronoi
 #============================================================
 kpoints_file = []
 kpath = []
-#---------
-if os.path.isdir('output/Bandas'):     dir_kpath = 'bands'
-if os.path.isdir('output/Bandas_SO'):  dir_kpath = 'bands.SO'
+#-------------------
+continue_plot_bz = 0
+if os.path.isdir('output/Bandas'):
+   dir_kpath = 'bands'
+   continue_plot_bz = 1
+if os.path.isdir('output/Bandas_SO'):
+   dir_kpath = 'bands.SO'
+   continue_plot_bz = 1
+if (continue_plot_bz == 0): sys.exit()
 #-----------------------------------------------------------------------------
 if os.path.isfile(dir_kpath + '/' + 'KPOINTS'): kpoints_file.append('KPOINTS')
 #--------------------------------------------------------------------------------------
@@ -157,7 +164,7 @@ plt.ylim((y_min, y_max))
 #----------------------------------------------------
 ax.legend(loc = "lower left", title = "", fontsize=8)
 ax.set_box_aspect(abs((y_max - y_min) / (x_max - x_min)))
-#------------------------------------------------------------------------------------------------------------------------
-if os.path.isdir('output/Bandas'): plt.savefig('output/Brillouin_Zone.png', dpi = 600, bbox_inches='tight', pad_inches=0)
-if os.path.isdir('output/Bandas_SO'): plt.savefig('output/Brillouin_Zone.png', dpi = 600, bbox_inches='tight', pad_inches=0)
-#---------------------------------------------------------------------------------------------------------------------------
+#-------------------------------------------------------------------------------------------------------------------------------
+if os.path.isdir('output/Bandas'): plt.savefig('output/Bandas/Brillouin_Zone.png', dpi = 600, bbox_inches='tight', pad_inches=0)
+if os.path.isdir('output/Bandas_SO'): plt.savefig('output/Bandas_SO/Brillouin_Zone.png', dpi = 600, bbox_inches='tight', pad_inches=0)
+#-------------------------------------------------------------------------------------------------------------------------------------

{samba_ilum-1.0.0.418 → samba_ilum-1.0.0.420}/samba_ilum/src/job.py

@@ -45,9 +45,9 @@ job = open(dir_out + '/job0.sh', "w")
 #====================================
 job.write(f'#!/bin/bash \n')
 job.write(f' \n')
-job.write(f'cd $dir0 \n'
-job.write(f'mv python_virtual python_virtual_delete \n'
-job.write(f'rm -r python_virtual_delete \n'
+job.write(f'cd $dir0 \n')
+job.write(f'mv python_virtual python_virtual_delete \n')
+job.write(f'rm -r python_virtual_delete \n')
 job.write(f' \n')
 job.write(f'#------------------------------- \n')
 job.write(f'dir_virtual="{dir_virtual_python}" \n')
@@ -395,6 +395,7 @@ job.write(f'               fi \n')
 job.write(f'           done \n')
 job.write(f'           cd $dir0/$i \n')
 job.write(f'           python3 output.py \n')
+job.write(f'           python3 BZ_2D.py \n')
 job.write(f'           python3 lattice_plot3d.py \n')
 job.write(f'           #------------------------ \n')
 job.write(f'           cp -r $dir0/$i/output/POSCAR $dir0/$i/output/POSCAR.info  \n')

{samba_ilum-1.0.0.418 → samba_ilum-1.0.0.420}/samba_ilum/src/make_files.py

@@ -639,10 +639,11 @@ for i in range(len(files)):
 # Copiando códigos python para o diretorio principal -----------------------------
 #---------------------------------------------------------------------------------
 for i in range(len(files)):
+    shutil.copyfile(dir_codes + '/data-base_json.py', dir_out + '/' + files[i] + '/data-base_json.py')
     shutil.copyfile(dir_codes + '/lattice_plot3d.py', dir_out + '/' + files[i] + '/lattice_plot3d.py')
     shutil.copyfile(dir_codes + '/output.py', dir_out + '/' + files[i] + '/output.py')
-    #-------------------------------------------------------------------------------------------------
-    shutil.copyfile(dir_codes + '/data-base_json.py', dir_out + '/' + files[i] + '/data-base_json.py')
+    shutil.copyfile(dir_codes + '/BZ_2D.py', dir_out + '/' + files[i] + '/BZ_2D.py')
+    #-------------------------------------------------------------------------------
     dir_file = dir_out + '/' + files[i] + '/data-base_json.py'
     with open(dir_file, "r") as file:  content = file.read()
     content = content.replace('# replace_type_pseudo', 'pseudo_type = ' + "'" + str(replace_type_pseudo) + "'")

{samba_ilum-1.0.0.418 → samba_ilum-1.0.0.420}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.418",
+    version = "1.0.0.420",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",