SAMBA-ilum 1.0.0.439__tar.gz → 1.0.0.441__tar.gz

{samba_ilum-1.0.0.439 → samba_ilum-1.0.0.441}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.439
+Version: 1.0.0.441
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.439 → samba_ilum-1.0.0.441}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.439
+Version: 1.0.0.441
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.439 → samba_ilum-1.0.0.441}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.439'
+version = '1.0.0.441'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.439 → samba_ilum-1.0.0.441}/samba_ilum/src/hubbard_correction.py

@@ -5,7 +5,7 @@ import sys
 import os
 
 
-with open('POSCAR', "r") as file: lines = file.readlines()
+with open(dir_poscar_file + '/POSCAR', "r") as file: lines = file.readlines()
 elements  = lines[5].split()
 
 U_VALORES = {"Sc": 3.0, "Ti": 4.0, "V": 3.1, "Cr": 3.5, "Mn": 3.9, "Fe": 5.3, "Co": 3.3, "Ni": 6.2,
@@ -20,8 +20,8 @@ LDAUL_VALORES = {"Sc": 2, "Ti": 2, "V": 2, "Cr": 2, "Mn": 2, "Fe": 2, "Co": 2, "
                  "Tb": 3, "Dy": 3, "Ho": 3, "Er": 3, "Tm": 3, "Yb": 3, "U": 3}
 
 lmaxmix = 2
-if any(LDAUL_VALORES.get(el, -1) == 2 for el in elementos): lmaxmix = 3  # d-orbitals
-if any(LDAUL_VALORES.get(el, -1) == 3 for el in elementos): lmaxmix = 4  # f-orbitals
+if any(LDAUL_VALORES.get(el, -1) == 2 for el in elements): lmaxmix = 3  # d-orbitals
+if any(LDAUL_VALORES.get(el, -1) == 3 for el in elements): lmaxmix = 4  # f-orbitals
 
 #============================================
 # LDA+U/GGA+U Configuration =================
@@ -36,7 +36,7 @@ LDAUPRINT = "1"
 #============================================
 # Updating INCAR file =======================
 #============================================
-with open("INCAR", "a") as output_file:
+with open(dir_poscar_file + '/INCAR', "a") as output_file:
     output_file.write(f"# GGA+U =================\n")
     output_file.write(f"LDAU = {LDAU}\n")
     output_file.write(f"LMAXMIX = {lmaxmix}\n")

{samba_ilum-1.0.0.439 → samba_ilum-1.0.0.441}/samba_ilum/src/make_files.py

@@ -549,6 +549,7 @@ for i in range(len(files)):
         #------------------------------------------------------------
         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'):
+              dir_poscar_file = dir_out + '/' + files[i] + '/' + task[j]
               shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_out + '/' + files[i] + '/' + task[j] + '/hubbard_correction.py')
               exec(open(dir_out + '/' + files[i] + '/' + task[j] + '/hubbard_correction.py').read())
               shutil.rmtree(dir_out + '/' + files[i] + '/' + task[j] + '/hubbard_correction.py')
@@ -619,6 +620,7 @@ for i in range(len(files)):
                  with open(dir_output, "w") as file: file.write(content)
                  #-------------------------------------------------------
                  if (U_correction == 1):
+                    dir_poscar_file = dir_out + '/' + files[i] + '/' + task[j] + '/' + files2[k]
                     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')

{samba_ilum-1.0.0.439 → samba_ilum-1.0.0.441}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.439",
+    version = "1.0.0.441",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",