PyPI - SAMBA-ilum - Versions diffs - 1.0.0.392__tar.gz → 1.0.0.394__tar.gz - Mend

SAMBA-ilum 1.0.0.392tar.gz → 1.0.0.394tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (67) hide show

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/PKG-INFO RENAMED Viewed

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.392
+Version: 1.0.0.394
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/SAMBA_ilum.egg-info/PKG-INFO RENAMED Viewed

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA-ilum
-Version: 1.0.0.392
+Version: 1.0.0.394
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/__main__.py RENAMED Viewed

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
-version = '1.0.0.392'
+version = '1.0.0.394'
 print(" ")
 print("=============================================================")
@@ -158,7 +158,7 @@ if (tarefa == 1):
               new_bilayer_materials.append(elemento)  # Adicionando os elementos que não possuem permutações
               vistos.add(elem_ordenado)
       bilayer_materials = new_bilayer_materials       # Salvando a nova lista coma as permutações removidas
-      #---------------------------------------------------------
+      #-------------------------------------------------------
       for loop in range(len(bilayer_materials)):
           Lattice1 = bilayer_materials[loop][0]
           Lattice2 = bilayer_materials[loop][1]
@@ -194,7 +194,6 @@ if (tarefa == 1):
              check_list.close()
              #-----------------
-          if (run == 1):
              try:
                  exec(open(dir_codes + '/HeteroStructure_Generator.py').read())
                  ...

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_a-scan RENAMED Viewed

@@ -8,7 +8,8 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-LREAL = replace_lreal
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # vdW_DF

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bader RENAMED Viewed

@@ -8,9 +8,10 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-LREAL = replace_lreal
-IVDW  = replace_vdW
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
+IVDW  = replace_vdW
 # AMIN = 0.01
 # KSPACING
 # KGAMMA

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bader.SO RENAMED Viewed

@@ -8,9 +8,10 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-LREAL = replace_lreal
-IVDW  = replace_vdW
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
+IVDW  = replace_vdW
 # AMIN = 0.01
 # KSPACING
 # KGAMMA

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bands RENAMED Viewed

@@ -10,9 +10,10 @@ ISIF = 2
 IBRION = 2
 ICHARG = 11
 LCHARG = .FALSE.
-LREAL = replace_lreal
-IVDW  = replace_vdW
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
+IVDW  = replace_vdW
 # AMIN = 0.01
 # LDIPOL = .TRUE.
 # IDIPOL = 3

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_bands.SO RENAMED Viewed

@@ -10,9 +10,10 @@ ISIF = 2
 IBRION = 2
 ICHARG = 11
 LCHARG = .FALSE.
-LREAL = replace_lreal
-IVDW  = replace_vdW
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
+IVDW  = replace_vdW
 # AMIN = 0.01
 # LDIPOL = .TRUE.
 # IDIPOL = 3

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_dos RENAMED Viewed

@@ -9,9 +9,10 @@ NEDOS = 3001
 NSW = 0
 ISIF = 2
 IBRION = 2
-LREAL = replace_lreal
-IVDW  = replace_vdW
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
+IVDW  = replace_vdW
 # AMIN = 0.01
 # KSPACING
 # KGAMMA

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_dos.SO RENAMED Viewed

@@ -9,9 +9,10 @@ NEDOS = 3001
 NSW = 0
 ISIF = 2
 IBRION = 2
-LREAL = replace_lreal
-IVDW  = replace_vdW
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
+IVDW  = replace_vdW
 # AMIN = 0.01
 # KSPACING
 # KGAMMA

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_relax RENAMED Viewed

@@ -8,7 +8,8 @@ SIGMA = 0.001
 NSW = 999
 ISIF = 2
 IBRION = 2
-LREAL = replace_lreal
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # vdW_DF

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_scf RENAMED Viewed

@@ -8,9 +8,10 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-LREAL = replace_lreal
-IVDW  = replace_vdW
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
+IVDW  = replace_vdW
 # AMIN = 0.01
 # KSPACING
 # KGAMMA

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_scf.SO RENAMED Viewed

@@ -8,9 +8,10 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-LREAL = replace_lreal
-IVDW  = replace_vdW
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
+IVDW  = replace_vdW
 # AMIN = 0.01
 # KSPACING
 # KGAMMA

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_xy-scan RENAMED Viewed

@@ -8,7 +8,8 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-LREAL = replace_lreal
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # vdW_DF

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_xyz-scan RENAMED Viewed

@@ -8,7 +8,8 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-LREAL = replace_lreal
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # vdW_DF

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/INPUTS/INCAR_z-scan RENAMED Viewed

@@ -8,7 +8,8 @@ SIGMA = 0.001
 NSW = 0
 ISIF = 2
 IBRION = 2
-LREAL = replace_lreal
+# LREAL = replace_lreal
+LREAL = Auto
 ENCUT = replace_encut
 IVDW  = replace_vdW
 # vdW_DF

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/samba_ilum/src/data-base_json.py RENAMED Viewed

@@ -119,18 +119,19 @@ if os.path.isfile('output/POSCAR.info'):
          area_perc_mismatch = []; angle_perc_mismatch = [];  rotation_angle = []
          perc_area_change = [];  perc_mod_vectors_change = [];  perc_angle_change = []
          supercell_matrix = [];  deformation_matrix = [];  strain_matrix = []
-         #-------------------------------------------------------------------
+         shift_plane = []
+         #---------------------
          passo = n_materials +1
          passo += 4
          temp1 = str(VTemp[passo]).replace('_', ' ').split()
          area_perc_mismatch.append([float(temp1[0]), float(temp1[1])])
          if (n_materials == 3):
             area_perc_mismatch.append([float(temp1[2]), float(temp1[3])])
-         #-------------------------------------------------------------------
+         #---------------------------------------------------------------
          passo += 4
          temp1 = str(VTemp[passo]).replace('_', ' ').split()
          for ii in range(len(temp1)): perc_area_change.append(float(temp1[ii]))
-         #-------------------------------------------------------------------------
+         #---------------------------------------------------------------------
          passo += 4
          temp1 = str(VTemp[passo]).replace('_', ' ').split()
          perc_mod_vectors_change.append([float(temp1[0]), float(temp1[1])])

{SAMBA_ilum-1.0.0.392 → SAMBA_ilum-1.0.0.394}/setup.py RENAMED Viewed

@@ -6,7 +6,7 @@ import json
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.392",
+    version = "1.0.0.394",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",