SAMBA-ilum 1.0.0.457__tar.gz → 1.0.0.459__tar.gz

{samba_ilum-1.0.0.457 → samba_ilum-1.0.0.459}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.457
+Version: 1.0.0.459
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com
@@ -8,6 +8,7 @@ License: Closed source
 Description-Content-Type: text/markdown
 License-File: LICENSE.txt
 Requires-Dist: matplotlib
+Requires-Dist: pymatgen
 Requires-Dist: pyfiglet
 Requires-Dist: requests
 Requires-Dist: plotly

{samba_ilum-1.0.0.457 → samba_ilum-1.0.0.459}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.457
+Version: 1.0.0.459
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com
@@ -8,6 +8,7 @@ License: Closed source
 Description-Content-Type: text/markdown
 License-File: LICENSE.txt
 Requires-Dist: matplotlib
+Requires-Dist: pymatgen
 Requires-Dist: pyfiglet
 Requires-Dist: requests
 Requires-Dist: plotly

{samba_ilum-1.0.0.457 → samba_ilum-1.0.0.459}/SAMBA_ilum.egg-info/requires.txt

@@ -1,4 +1,5 @@
 matplotlib
+pymatgen
 pyfiglet
 requests
 plotly

{samba_ilum-1.0.0.457 → samba_ilum-1.0.0.459}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.457'
+version = '1.0.0.459'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.457 → samba_ilum-1.0.0.459}/samba_ilum/src/data-base_json.py

@@ -267,9 +267,8 @@ if (n_materials > 1):
 # =================================================
 # Extraindo a Energia de Ligação ==================
 # =================================================
-
+e_binding = '--'
 if os.path.isfile('output/z-scan/info_z-scan.dat'):
-   e_binding = '--'
    #--------------------------------------------------
    zscan = open('output/z-scan/info_z-scan.dat', "r")
    #--------------------------------------------------
@@ -303,8 +302,8 @@ if os.path.isfile('output/z-scan/info_z-scan.dat'):
 # =================================================
 # Extraindo a Energia de Deslizamento =============
 # =================================================
+e_slide = '--'
 if os.path.isfile('output/xy-scan/info_xy-scan.dat'):
-   e_slide = '--'
    #----------------------------------------------------
    xyscan = open('output/xy-scan/info_xy-scan.dat', "r")
    #----------------------------------------------------
@@ -429,9 +428,9 @@ for n in range(2):
        #----------------------------------------------------------------------------------------------------------
        e_vbm = '--';  e_cbm = '--';  e_fermi = '--';  e_vacuum = '--';  work_function = '--';  total_energy = '--'
        tk_vbm = '--';  tk_cbm = '--'; k_vbm = '--';  k_cbm = '--' 
-       nk = '--';  nb = '--';  ne = '--';  ne_valence = '--';  vbm = '--';  cbm = '--';  charge_transfer = [];  
+       nk = '--';  nb = '--';  ne = '--';  ne_valence = '--';  vbm = '--';  cbm = '--';  charge_transfer = [];  charge_transfer_SO = []
        gap = '--';  type_gap = '--';  k_vbm = [];  k_cbm = [];  lorbit = '--';  ispin = '--'
-       #------------------------------------------------------------------------------------------
+       #------------------------------------------------------------------------------------
        non_collinear = '--';  spin_orbit = '--';  lorbit = '--';  ispin = '--'
        #----------------------------------------------------------------------
 
@@ -606,7 +605,7 @@ for n in range(2):
                     for mm in range(len(t_ions_materials[mn])):
                         VTemp = bader.readline().split()
                         vector_bader.append(float(VTemp[3]))
-                    charge_transfer.append(vector_bader)
+                    charge_transfer_SO.append(vector_bader)
 
 
        """
@@ -797,7 +796,7 @@ for n in range(2):
                    "total_energy_SO": total_energy,
                    "e_per_ion_SO":  total_energy/ni,
                    "e_per_area_SO": total_energy/Area_cell,
-                   "charge_transfer": charge_transfer  if n_materials > 1 else None,
+                   "charge_transfer_SO": charge_transfer_SO  if n_materials > 1 else None,
                    }
 
 

{samba_ilum-1.0.0.457 → samba_ilum-1.0.0.459}/setup.py

@@ -6,13 +6,14 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.457",
+    version = "1.0.0.459",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo", 
     author_email = "augusto-lelis@outlook.com",
     license = "Closed source",
     install_requires=['matplotlib',
+                      'pymatgen',
                       'pyfiglet',
                       'requests',
                       'plotly',