SAMBA-ilum 1.0.0.331__tar.gz → 1.0.0.332__tar.gz

{SAMBA_ilum-1.0.0.331 → SAMBA_ilum-1.0.0.332}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.331
+Version: 1.0.0.332
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{SAMBA_ilum-1.0.0.331 → SAMBA_ilum-1.0.0.332}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA-ilum
-Version: 1.0.0.331
+Version: 1.0.0.332
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{SAMBA_ilum-1.0.0.331 → SAMBA_ilum-1.0.0.332}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.331'
+version = '1.0.0.332'
 
 print(" ")
 print("=============================================================")

{SAMBA_ilum-1.0.0.331 → SAMBA_ilum-1.0.0.332}/samba_ilum/src/data-base_json.py

@@ -104,7 +104,7 @@ if os.path.isfile('output/POSCAR'):
       id_materials = []
       #--------------------
       if (n_materials > 1):
-         rotate_materials = [];  mismatch_materials = [];  matrix_transf = []
+         rotate_materials = [];  mismatch_materials = [];  matrix_transf = [];  matrix_strain = []
          passo = n_materials +1
          for i in range(n_materials -1):
              passo += 4
@@ -120,7 +120,11 @@ if os.path.isfile('output/POSCAR'):
                 passo += 4
                 temp1 = str(VTemp[passo]).replace('_', ' ').split()
                 matrix_transf.append([[int(temp1[0]), int(temp1[1])], [int(temp1[2]), int(temp1[3])]])
-         #-------------------------------------------------------------------------------------------------
+                #--------- 
+                passo += 4
+                temp1 = str(VTemp[passo]).replace('_', ' ').split()
+                matrix_strain.append([[float(temp1[0]), float(temp1[1])], [float(temp1[2]), float(temp1[3])]])
+         #----------------------------------------------------------------------------------------------------
          passo += 1
          for i in range(n_materials):
              id_materials.append(str(VTemp[-n_materials -1 +i]))
@@ -365,7 +369,7 @@ for n in range(2):
        label = '--';  label_materials = '--';  formula = '--'
        nlayers = '--';  nions = '--';  nions_monolayers = '--';  range_ions_materials = '--'
        type_ions_materials = '--';  type_nions_materials = '--' 
-       mismatch = '--';  transformation_matrix = '--';  rotate_angle = '--';
+       mismatch = '--';  transformation_matrix = '--';  strain_matrix = '--';  rotate_angle = '--';
        lattice_type = '--';  point_group = [];  point_group_schoenflies = [];  space_group = [];  space_group_number = [];  inversion_symmetry = []
        param_a = '--';  a1 = '--';  a2 = '--';  a3 = '--';  param_b = '--';  b1 = '--';  b2 = '--';  b3 = '--'
        module_a1_a2_a3 = '--'; module_b1_b2_b3 = '--';  angle_a1a2_a1a3_a2a3 = '--'; angle_b1b2_b1b3_b2b3 = '--'
@@ -639,6 +643,7 @@ for n in range(2):
                 "number_ions": ni,
                 "mismatch": mismatch_materials  if n_materials > 1 else None,
                 "transformation_matrix": matrix_transf  if n_materials > 1 else None,
+                "strain_matrix": matrix_strain  if n_materials > 1 else None,
                 "rotate_angle": rotate_materials  if n_materials > 1 else None,
                 "lattice_type": lattice_type,
                 "point_group": point_group,

{SAMBA_ilum-1.0.0.331 → SAMBA_ilum-1.0.0.332}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.331",
+    version = "1.0.0.332",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",