Update supercell_gen_kwargs test

SMTG-Bham · Jun 19, 2024 · edbed6d · edbed6d
1 parent 7e1ca00
commit edbed6d
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Showing 3 changed files with 9 additions and 7 deletions.
diff --git a/tests/data/remote_baseline_plots/CdTe_LZ_Te_rich_Fermi_levels.png b/tests/data/remote_baseline_plots/CdTe_LZ_Te_rich_Fermi_levels.png
diff --git a/tests/data/remote_baseline_plots/CdTe_LZ_Te_rich_concentrations.png b/tests/data/remote_baseline_plots/CdTe_LZ_Te_rich_concentrations.png
diff --git a/tests/test_generation.py b/tests/test_generation.py
@@ -1669,7 +1669,7 @@ def test_supercell_gen_kwargs(self):
  )
  assert self.CdTe_defect_gen_info in output
  self._general_defect_gen_check(CdTe_defect_gen)
- assert CdTe_defect_gen.supercell_gen_kwargs == {"min_image_distance": 15} # check attribute set
+ assert CdTe_defect_gen.supercell_gen_kwargs["min_image_distance"] == 15 # check attribute set
 
  assert len(CdTe_defect_gen.bulk_supercell) == 78 # check now with 78-atom supercell
 
@@ -1687,7 +1687,7 @@ def test_supercell_gen_kwargs(self):
  self._general_defect_gen_check(CdTe_defect_gen)
  self.CdTe_defect_gen_check(CdTe_defect_gen, generate_supercell=False) # same 64-atom cell
  assert len(CdTe_defect_gen.bulk_supercell) == 64
- assert CdTe_defect_gen.supercell_gen_kwargs == {"min_atoms": 60} # check attribute set
+ assert CdTe_defect_gen.supercell_gen_kwargs["min_atoms"] == 60 # check attribute set
 
  CdTe_defect_gen, output = self._generate_and_test_no_warnings(
  self.prim_cdte, supercell_gen_kwargs={"min_atoms": 0}
@@ -1696,7 +1696,7 @@ def test_supercell_gen_kwargs(self):
  self._general_defect_gen_check(CdTe_defect_gen)
  assert len(CdTe_defect_gen.bulk_supercell) == 26
  assert get_min_image_distance(CdTe_defect_gen.bulk_supercell) > 10
- assert CdTe_defect_gen.supercell_gen_kwargs == {"min_atoms": 0} # check attribute set
+ assert CdTe_defect_gen.supercell_gen_kwargs["min_atoms"] == 0 # check attribute set
 
  # test ideal_threshold:
  CdTe_defect_gen, output = self._generate_and_test_no_warnings(
@@ -1706,7 +1706,8 @@ def test_supercell_gen_kwargs(self):
  self._general_defect_gen_check(CdTe_defect_gen)
  self.CdTe_defect_gen_check(CdTe_defect_gen, generate_supercell=False) # same 64-atom cell
  assert len(CdTe_defect_gen.bulk_supercell) == 64
- assert CdTe_defect_gen.supercell_gen_kwargs == {"min_atoms": 55, "ideal_threshold": 0.15}
+ assert CdTe_defect_gen.supercell_gen_kwargs["min_atoms"] == 55
+ assert CdTe_defect_gen.supercell_gen_kwargs["ideal_threshold"] == 0.15
 
  # test force_cubic:
  CdTe_defect_gen, output = self._generate_and_test_no_warnings(
@@ -1716,7 +1717,7 @@ def test_supercell_gen_kwargs(self):
  self._general_defect_gen_check(CdTe_defect_gen)
  self.CdTe_defect_gen_check(CdTe_defect_gen, generate_supercell=False) # same 64-atom cell
  assert len(CdTe_defect_gen.bulk_supercell) == 64
- assert CdTe_defect_gen.supercell_gen_kwargs == {"force_cubic": True}
+ assert CdTe_defect_gen.supercell_gen_kwargs["force_cubic"] is True
 
  # test force_diagonal:
  CdTe_defect_gen, output = self._generate_and_test_no_warnings(
@@ -1726,7 +1727,7 @@ def test_supercell_gen_kwargs(self):
  self._general_defect_gen_check(CdTe_defect_gen)
  self.CdTe_defect_gen_check(CdTe_defect_gen) # same 54-atom cell
  assert len(CdTe_defect_gen.bulk_supercell) == 54
- assert CdTe_defect_gen.supercell_gen_kwargs == {"force_diagonal": True}
+ assert CdTe_defect_gen.supercell_gen_kwargs["force_diagonal"] is True
 
  # test combo settings; force_cubic and min_image_distance
  CdTe_defect_gen, output = self._generate_and_test_no_warnings(
@@ -1736,7 +1737,8 @@ def test_supercell_gen_kwargs(self):
  self._general_defect_gen_check(CdTe_defect_gen)
  assert CdTe_defect_gen.min_image_distance == 26.1626
  assert len(CdTe_defect_gen.bulk_supercell) == 512
- assert CdTe_defect_gen.supercell_gen_kwargs == {"min_image_distance": 20, "force_cubic": True}
+ assert CdTe_defect_gen.supercell_gen_kwargs["min_image_distance"] == 20
+ assert CdTe_defect_gen.supercell_gen_kwargs["force_cubic"] is True
 
  def CdTe_defect_gen_check(self, CdTe_defect_gen, generate_supercell=True):
  self._general_defect_gen_check(CdTe_defect_gen)