SAMBA-ilum 1.0.0.435__tar.gz → 1.0.0.436__tar.gz

{samba_ilum-1.0.0.435 → samba_ilum-1.0.0.436}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.435
+Version: 1.0.0.436
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.435 → samba_ilum-1.0.0.436}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.435
+Version: 1.0.0.436
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.435 → samba_ilum-1.0.0.436}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.435'
+version = '1.0.0.436'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.435 → samba_ilum-1.0.0.436}/samba_ilum/src/bader_poscar.py

@@ -49,20 +49,12 @@ os.mkdir(dir_task + '/HeteroStructure')
 os.mkdir(dir_task + '/HeteroStructure' + '/inputs')
 shutil.copyfile(dir_codes + '/INPUTS/inputs_VASProcar/input.vasprocar.locpot', dir_task + '/HeteroStructure' + '/inputs' + '/input.vasprocar.locpot')
 shutil.copyfile(dir_task + '/POSCAR', dir_task + '/HeteroStructure' + '/POSCAR')
-if (U_correction = 1):
-   shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_task + '/HeteroStructure' + '/hubbard_correction.py')
-   exec(open(dir_task + '/HeteroStructure' + '/hubbard_correction.py').read())
-   shutil.rmtree(dir_task + '/HeteroStructure' + '/hubbard_correction.py')
 
 for m in range(n_Lattice):
     os.mkdir(dir_task + '/material_' + str(m+1))
     os.mkdir(dir_task + '/material_' + str(m+1) + '/inputs')
     shutil.copyfile(dir_codes + '/INPUTS/inputs_VASProcar/input.vasprocar.locpot', dir_task + '/material_' + str(m+1) + '/inputs/input.vasprocar.locpot')
-    if (U_correction = 1):
-       shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_task + '/material_' + str(m+1) + '/hubbard_correction.py')
-       exec(open(dir_task + '/material_' + str(m+1) + '/hubbard_correction.py').read())
-       shutil.rmtree(dir_task + '/material_' + str(m+1) + '/hubbard_correction.py')
-    #------------------------------------------------------------------------------
+    #----------------------------------------------------------------------------------------------------------------------------------------------------
     poscar = open(dir_task + '/POSCAR', 'r')
     poscar_new = open(dir_task + '/material_' + str(m+1) + '/POSCAR', 'w')
     #---------------------------------------------------------------------

{samba_ilum-1.0.0.435 → samba_ilum-1.0.0.436}/samba_ilum/src/make_files.py

@@ -183,11 +183,7 @@ for i in range(len(files)):
         shutil.copyfile(dir_files + '/Structures' + '/' + files[i], dir_task + '/POSCAR')
         shutil.copyfile(dir_files + '/Structures' + '/' + files[i], dir_task + '/CONTCAR')
         shutil.copyfile(dir_codes + '/contcar_update.py', dir_task + '/contcar_update.py')
-        if (U_correction = 1 and task[j][:5] == 'bader' != 'bader'):
-           shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_task + '/hubbard_correction.py')
-           exec(open(dir_task + '/hubbard_correction.py').read())
-           shutil.rmtree(dir_task + '/hubbard_correction.py')
-        #=========================================================
+        #=================================================================================
         if task[j] in ['a-scan', 'z-scan', 'xy-scan', 'xyz-scan']:
            shutil.copyfile(dir_codes + '/' + task[j] + '_analysis.py', dir_task + '/' + task[j] + '_analysis.py')
            shutil.copyfile(dir_codes + '/' + task[j] + '.py', dir_task + '/' + task[j] + '.py')
@@ -551,7 +547,12 @@ for i in range(len(files)):
               content = content.replace('NSW = 999', 'NSW = 0')
               with open(dir_output, "w") as file: file.write(content)
         #------------------------------------------------------------
-
+        if (U_correction == 1):
+           if (task[j] != 'a-scan' and task[j] != 'z-scan' and task[j] != 'xy-scan' and task[j] != 'xyz-scan' and task[j] != 'relax'):
+              shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_task + '/hubbard_correction.py')
+              exec(open(dir_task + '/hubbard_correction.py').read())
+              shutil.rmtree(dir_task + '/hubbard_correction.py')
+        #-------------------------------------------------------
 
         if (task[j][:5] == 'bader' and n_materials > 1):
            #--------------------------------------------------------------
@@ -616,6 +617,11 @@ for i in range(len(files)):
                        content = content.replace('# KSPACING', 'KSPACING = ' + str(k_dens))
                        content = content.replace('# KGAMMA',   'KGAMMA = ' + 'True')
                  with open(dir_output, "w") as file: file.write(content)
+                #-------------------------------------------------------
+                if (U_correction == 1):
+                   shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/hubbard_correction.py')
+                   exec(open(dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/hubbard_correction.py').read())
+                  shutil.rmtree(dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k] + '/hubbard_correction.py')
            #----------------------------------------------------------------
            # os.remove(dir_out + '/' + files[i] + '/' + task[j] + '/POSCAR')
            #----------------------------------------------------------------

{samba_ilum-1.0.0.435 → samba_ilum-1.0.0.436}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.435",
+    version = "1.0.0.436",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",