SAMBA-ilum 1.0.0.401__tar.gz → 1.0.0.402__tar.gz

{SAMBA_ilum-1.0.0.401 → samba_ilum-1.0.0.402}/PKG-INFO

@@ -1,12 +1,20 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.401
+Version: 1.0.0.402
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com
 License: Closed source
 Description-Content-Type: text/markdown
 License-File: LICENSE.txt
+Requires-Dist: matplotlib
+Requires-Dist: pyfiglet
+Requires-Dist: requests
+Requires-Dist: plotly
+Requires-Dist: scipy
+Requires-Dist: numpy
+Requires-Dist: uuid
+Requires-Dist: vasprocar
 
 # SAMBA_ilum Copyright (C) 2024 - Closed source
 

{SAMBA_ilum-1.0.0.401 → samba_ilum-1.0.0.402}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,12 +1,20 @@
 Metadata-Version: 2.1
-Name: SAMBA-ilum
-Version: 1.0.0.401
+Name: SAMBA_ilum
+Version: 1.0.0.402
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com
 License: Closed source
 Description-Content-Type: text/markdown
 License-File: LICENSE.txt
+Requires-Dist: matplotlib
+Requires-Dist: pyfiglet
+Requires-Dist: requests
+Requires-Dist: plotly
+Requires-Dist: scipy
+Requires-Dist: numpy
+Requires-Dist: uuid
+Requires-Dist: vasprocar
 
 # SAMBA_ilum Copyright (C) 2024 - Closed source
 

{SAMBA_ilum-1.0.0.401 → samba_ilum-1.0.0.402}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.401'
+version = '1.0.0.402'
 
 print(" ")
 print("=============================================================")

{SAMBA_ilum-1.0.0.401 → samba_ilum-1.0.0.402}/samba_ilum/src/xy-scan_analysis.py

@@ -32,7 +32,18 @@ n_d = 301  # O dados do xy-scan serão interpolados para um grid de (n_d x n_d)
 # Obtendo a área no plano XY da Heteroestrutura =========
 #========================================================
 poscar = open('POSCAR.0', 'r')
-VTemp = poscar.readline().split()
+info = poscar.readline().split()
+#--------------------------------
+delta_A1_0 = 0.0
+delta_A2_0 = 0.0
+#---------------
+if (info[-7] == 'Shift_plane'):
+   delta_0 = info[-5].replace('_', ' ').split()
+   delta_A1_0 = float(delta_0[0])
+   delta_A2_0 = float(delta_0[1])
+   if (delta_A1_0 == 1.0): delta_A1_0 = 0.0
+   if (delta_A2_0 == 1.0): delta_A2_0 = 0.0
+#-----------------------------------------------
 VTemp = poscar.readline();  param = float(VTemp)
 #-----------------------------------------------
 A1 = poscar.readline().split();  A1x = float(A1[0])*param; A1y = float(A1[1])*param; A1z = float(A1[2])*param;  mA1 = np.linalg.norm(A1)
@@ -65,15 +76,27 @@ line     = np.argmin(date_E)
 delta    = date_shift[line]
 #------------------------------------------
 delta_min = delta.replace('_', ' ').split()
+#------------------------------------------
 a1_min = float(delta_min[0])
 a2_min = float(delta_min[1])
-x_min = (a1_min*A1x) + (a2_min*A2x)
-y_min = (a1_min*A1y) + (a2_min*A2y)
-#----------------------------------
-if (a1_min == -0.0): a1_min = 0.0
-if (a2_min == -0.0): a2_min = 0.0
+if (a1_min == -0.0 or a1_min == 1.0): a1_min = 0.0
+if (a2_min == -0.0 or a2_min == 1.0): a2_min = 0.0
+#-------------------------------------------------
+new_delta_A1 = delta_A1_0 + a1_min
+new_delta_A2 = delta_A2_0 + a2_min
+if (new_delta_A1 > 1.0): new_delta_A1 = new_delta_A1 -1.0
+if (new_delta_A2 > 1.0): new_delta_A2 = new_delta_A2 -1.0
+#-------------------------------------------------------------------------------------
+if (info[-7] == 'Shift_plane'): info[-5] = str(new_delta_A1) + '_' + str(new_delta_A2)
+new_line = ''
+for i in range(len(info)): new_line += info[i] + ' '
+new_line += '\n'
+#---------------------------------------------------
+x_min = (new_delta_A1*A1x) + (new_delta_A2*A2x)
+y_min = (new_delta_A1*A1y) + (new_delta_A2*A2y)
 if (x_min == -0.0):  x_min = 0.0
 if (y_min == -0.0):  y_min = 0.0
+#-------------------------------
 
 
 #-------------------------------------
@@ -265,11 +288,20 @@ plt.savefig('xy-scan_direct.png', dpi = 600, bbox_inches='tight', pad_inches = 0
 """
 
 
-#--------------------------------------------------
+#------------------------------------------------
 shutil.copyfile(str(delta) + '/POSCAR', 'POSCAR')
 shutil.copyfile(str(delta) + '/CONTCAR', 'CONTCAR')
-#----------------------------------------------------
-
+#--------------------------------------------------
+if (info[-7] == 'Shift_plane'):
+   #---------------------------------------------------------
+   with open('CONTCAR', 'r') as file: line = file.readlines()
+   line[0] = new_line
+   with open('CONTCAR', 'w') as file: file.writelines(line)
+   #--------------------------------------------------------
+   with open('POSCAR', 'r') as file: line = file.readlines()
+   line[0] = new_line
+   with open('POSCAR', 'w') as file: file.writelines(line)
+   #------------------------------------------------------
 
 #=====================================================
 info = open('info_xy-scan.dat', "w", encoding='utf-8')
@@ -277,8 +309,8 @@ info.write(f'====================================================== \n')
 info.write(f'Displacement carried out over the 2nd material lattice   \n')
 #------------------------------------------------------------------
 info.write(f'Displacement_XY = ({x_min}, {y_min}) in Å \n')
-info.write(f'Displacement_XY = ({a1_min}*A1, {a2_min}*A2) \n')
-#----------------------------------------------------------------
+info.write(f'Displacement_XY = ({new_delta_A1}*A1, {new_delta_A2}*A2) \n')
+#-------------------------------------------------------------------------
 # info.write(f'Displacement_XY = ({delta_X}, {delta_Y}) in Å \n')
 # info.write(f'Displacement_XY = ({delta_A1}*A1, {delta_A2}*A2) \n')
 info.write(f'------------------------------------------------------ \n')
@@ -286,4 +318,3 @@ info.write(f'ΔE = {Delta_E_meV:.12f} meV/Å^2  or  {Delta_E_J:.12f} J/m^2 \n')
 info.write(f'====================================================== \n')
 info.close()
 #===========
-                                                                       

{SAMBA_ilum-1.0.0.401 → samba_ilum-1.0.0.402}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.401",
+    version = "1.0.0.402",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",