Minor tests updates

Author: kavanase

doped/generation.py

@@ -1574,7 +1574,7 @@ def __init__(
             )
 
             # Antisites:
-            if self.kwargs.get("substitution_elements", True) == []:  # skip substitutions
+            if self.kwargs.get("substitution_elements", False) == []:  # skip substitutions
                 pbar.update(10)  # 30% of progress bar
             else:
                 pbar.set_description("Generating substitutions")
@@ -1615,7 +1615,7 @@ def __init__(
                     else:
                         self.defects["substitutions"] = sub_defects
 
-                if sub_elts := self.kwargs.get("substitution_elements"):
+                if sub_elts := self.kwargs.get("substitution_elements", False):
                     # filter out substitutions for elements not in ``substitution_elements``:
                     self.defects["substitutions"] = [
                         sub

tests/test_generation.py

@@ -741,19 +741,19 @@ def setUp(self):
 Si_i_C1_Te2.44   [+4,+3,+2,+1,0]              [0.001,0.336,0.289]  18f
 Si_i_C3_Si2.64   [+4,+3,+2,+1,0]              [0.000,0.000,0.318]  6c
 Si_i_C3_Te2.41   [+4,+3,+2,+1,0]              [0.000,0.000,0.050]  6c
-Si_i_C3i_Te2.81  [+4,+3,+2,+1,0]              [0.000,0.000,0.000]  3a
+Si_i_C3i         [+4,+3,+2,+1,0]              [0.000,0.000,0.000]  3a
 Sb_i_C1_Sb2.48   [+5,+4,+3,+2,+1,0,-1,-2,-3]  [0.347,0.348,0.457]  18f
 Sb_i_C1_Si2.21   [+5,+4,+3,+2,+1,0,-1,-2,-3]  [0.158,0.359,0.167]  18f
 Sb_i_C1_Te2.44   [+5,+4,+3,+2,+1,0,-1,-2,-3]  [0.001,0.336,0.289]  18f
 Sb_i_C3_Si2.64   [+5,+4,+3,+2,+1,0,-1,-2,-3]  [0.000,0.000,0.318]  6c
 Sb_i_C3_Te2.41   [+5,+4,+3,+2,+1,0,-1,-2,-3]  [0.000,0.000,0.050]  6c
-Sb_i_C3i_Te2.81  [+5,+4,+3,+2,+1,0,-1,-2,-3]  [0.000,0.000,0.000]  3a
+Sb_i_C3i         [+5,+4,+3,+2,+1,0,-1,-2,-3]  [0.000,0.000,0.000]  3a
 Te_i_C1_Sb2.48   [+4,+3,+2,+1,0,-1,-2]        [0.347,0.348,0.457]  18f
 Te_i_C1_Si2.21   [+4,+3,+2,+1,0,-1,-2]        [0.158,0.359,0.167]  18f
 Te_i_C1_Te2.44   [+4,+3,+2,+1,0,-1,-2]        [0.001,0.336,0.289]  18f
 Te_i_C3_Si2.64   [+4,+3,+2,+1,0,-1,-2]        [0.000,0.000,0.318]  6c
 Te_i_C3_Te2.41   [+4,+3,+2,+1,0,-1,-2]        [0.000,0.000,0.050]  6c
-Te_i_C3i_Te2.81  [+4,+3,+2,+1,0,-1,-2]        [0.000,0.000,0.000]  3a
+Te_i_C3i         [+4,+3,+2,+1,0,-1,-2]        [0.000,0.000,0.000]  3a
 \n"""
             "The number in the Wyckoff label is the site multiplicity/degeneracy of that defect "
             "in the conventional ('conv.') unit cell, which comprises 6 formula unit(s) of "