Tests: Ensure no overwriting of CdTe example thermo obj

.github/workflows/pip_install_test.yml

@@ -41,6 +41,7 @@ jobs:
  pytest -vv -m "not mpl_image_compare" tests # all non-plotting tests
 
  - name: Plotting Tests
+ if: always() # run even if non-plotting tests fail
  id: plotting_tests # Add an ID to this step for reference
  run: |
  pytest --mpl -m "mpl_image_compare" tests # all plotting tests

.github/workflows/test.yml

@@ -38,6 +38,7 @@ jobs:
  pytest -vv -m "not mpl_image_compare" tests # all non-plotting tests
 
  - name: Plotting Tests
+ if: always() # run even if non-plotting tests fail
  id: plotting_tests # Add an ID to this step for reference
  run: |
  pytest --mpl -m "mpl_image_compare" tests # all plotting tests

.github/workflows/test_mac.yml

@@ -38,6 +38,7 @@ jobs:
  pytest -vv -m "not mpl_image_compare" tests # all non-plotting tests
 
  - name: Plotting Tests
+ if: always() # run even if non-plotting tests fail
  id: plotting_tests # Add an ID to this step for reference
  run: |
  pytest --mpl -m "mpl_image_compare" tests # all plotting tests

tests/test_analysis.py

@@ -322,7 +322,7 @@ def test_DefectsParser_CdTe(self):
  json_filename="CdTe_example_defect_dict.json",
  ) # for testing in test_thermodynamics.py
  print([warn.message for warn in w]) # for debugging
- self._check_default_CdTe_DefectsParser_outputs(default_dp, w)
+ self._check_default_CdTe_DefectsParser_outputs(default_dp, w) # saves CdTe_example_thermo.json
 
  # test reloading DefectsParser
  reloaded_defect_dict = loadfn(os.path.join(self.CdTe_EXAMPLE_DIR, "CdTe_example_defect_dict.json"))
@@ -342,6 +342,10 @@ def test_DefectsParser_CdTe(self):
 
  @custom_mpl_image_compare(filename="CdTe_example_defects_plot.png")
  def test_DefectsParser_CdTe_without_multiprocessing(self):
+ shutil.move( # avoid overwriting
+ os.path.join(self.CdTe_EXAMPLE_DIR, "CdTe_example_thermo.json"),
+ os.path.join(self.CdTe_EXAMPLE_DIR, "orig_CdTe_example_thermo.json"),
+ )
  # test same behaviour without multiprocessing:
  with warnings.catch_warnings(record=True) as w:
  dp = DefectsParser(
@@ -355,10 +359,18 @@ def test_DefectsParser_CdTe_without_multiprocessing(self):
 
  # integration test using parsed CdTe thermo and chempots for plotting:
  default_thermo = dp.get_defect_thermodynamics(chempots=self.CdTe_chempots)
+ shutil.move(
+ os.path.join(self.CdTe_EXAMPLE_DIR, "orig_CdTe_example_thermo.json"),
+ os.path.join(self.CdTe_EXAMPLE_DIR, "CdTe_example_thermo.json"),
+ )
  return default_thermo.plot(limit="CdTe-Te")
 
  @custom_mpl_image_compare(filename="CdTe_example_defects_plot.png")
  def test_DefectsParser_CdTe_filterwarnings(self):
+ shutil.move( # avoid overwriting
+ os.path.join(self.CdTe_EXAMPLE_DIR, "CdTe_example_thermo.json"),
+ os.path.join(self.CdTe_EXAMPLE_DIR, "orig_CdTe_example_thermo.json"),
+ )
  # check using filterwarnings works as expected:
  warnings.filterwarnings("ignore", "Multiple")
  with warnings.catch_warnings(record=True) as w:
@@ -372,9 +384,17 @@ def test_DefectsParser_CdTe_filterwarnings(self):
 
  # integration test using parsed CdTe thermo and chempots for plotting:
  default_thermo = dp.get_defect_thermodynamics(chempots=self.CdTe_chempots)
+ shutil.move(
+ os.path.join(self.CdTe_EXAMPLE_DIR, "orig_CdTe_example_thermo.json"),
+ os.path.join(self.CdTe_EXAMPLE_DIR, "CdTe_example_thermo.json"),
+ )
  return default_thermo.plot(limit="CdTe-Te")
 
  def test_DefectsParser_CdTe_dist_tol(self):
+ shutil.move( # avoid overwriting
+ os.path.join(self.CdTe_EXAMPLE_DIR, "CdTe_example_thermo.json"),
+ os.path.join(self.CdTe_EXAMPLE_DIR, "orig_CdTe_example_thermo.json"),
+ )
  # test with reduced dist_tol:
  # Int_Te_3_Unperturbed merged with Int_Te_3 with default dist_tol = 1.5, now no longer merged
  with warnings.catch_warnings(record=True) as w:
@@ -383,6 +403,10 @@ def test_DefectsParser_CdTe_dist_tol(self):
  )
  print([warn.message for warn in w]) # for debugging
  self._check_default_CdTe_DefectsParser_outputs(dp, w, dist_tol=0.1)
+ shutil.move(
+ os.path.join(self.CdTe_EXAMPLE_DIR, "orig_CdTe_example_thermo.json"),
+ os.path.join(self.CdTe_EXAMPLE_DIR, "CdTe_example_thermo.json"),
+ )
 
  @custom_mpl_image_compare(filename="CdTe_Te_Cd_+1_eigenvalue_plot.png")
  def test_DefectsParser_CdTe_no_dielectric_json(self):
@@ -410,6 +434,11 @@ def test_DefectsParser_CdTe_no_dielectric_json(self):
  return fig
 
  def test_DefectsParser_CdTe_custom_settings(self):
+ shutil.move( # avoid overwriting
+ os.path.join(self.CdTe_EXAMPLE_DIR, "CdTe_example_thermo.json"),
+ os.path.join(self.CdTe_EXAMPLE_DIR, "orig_CdTe_example_thermo.json"),
+ )
+
  # test custom settings:
  with warnings.catch_warnings(record=True) as w:
  dp = DefectsParser(
@@ -438,6 +467,11 @@ def test_DefectsParser_CdTe_custom_settings(self):
  self._check_default_CdTe_DefectsParser_outputs(dp, w, test_attributes=False) # same energies as
  # above
 
+ shutil.move(
+ os.path.join(self.CdTe_EXAMPLE_DIR, "orig_CdTe_example_thermo.json"),
+ os.path.join(self.CdTe_EXAMPLE_DIR, "CdTe_example_thermo.json"),
+ )
+
  # test changed attributes:
  assert dp.output_path == self.CdTe_EXAMPLE_DIR
  assert dp.dielectric == [9.13, 9.13, 9.13]