Remove dead code (#84)

* Remove unused _kpoints property
* Add test for incorrect selection plotting the dielectric function
* Raise py4vasp error if method not implemented
* Make sure stress test runs through Reader
* Remove unused function

.gitignore

@@ -1,3 +1,5 @@
+# File open for editing in vi
+*.swp
 # autogenerated by dephell
 setup.py
 # autogenerated by poetry2conda

src/py4vasp/_data/band.py

@@ -122,9 +122,6 @@ def _spin_polarized(self):
     def _dispersion(self):
         return data.Dispersion.from_data(self._raw_data.dispersion)
 
-    def _kpoints(self):
-        return data.Kpoint.from_data(self._raw_data.dispersion.kpoints)
-
     @property
     def _projector(self):
         return data.Projector.from_data(self._raw_data.projectors)

src/py4vasp/_data/dielectric_function.py

@@ -4,6 +4,7 @@
 
 import numpy as np
 
+from py4vasp import exception
 from py4vasp._data import base
 from py4vasp._third_party import graph
 from py4vasp._util import convert, select
@@ -122,7 +123,8 @@ def _update_choice(current_choice, part):
     elif part in ("Im", "imag", "imaginary"):
         return current_choice._replace(real_or_imag="imag")
     else:
-        assert False
+        message = f"The choice {current_choice} was not understood. Please check if there are any spelling mistakes."
+        raise exception.IncorrectUsage(message)
 
 
 def _setup_component_choices(choice):

src/py4vasp/_data/dielectric_tensor.py

@@ -1,5 +1,6 @@
 # Copyright © VASP Software GmbH,
 # Licensed under the Apache License 2.0 (http://www.apache.org/licenses/LICENSE-2.0)
+from py4vasp import exception
 from py4vasp._data import base
 from py4vasp._util import convert
 
@@ -65,4 +66,5 @@ def _description(method):
         return "including local field effects"
     elif method == "nscf":
         return "excluding local field effects"
-    assert False  # unknown method
+    message = f"The method {method} is not implemented in this version of py4vasp."
+    raise exception.NotImplemented(message)

src/py4vasp/_data/stress.py

@@ -48,8 +48,8 @@ def to_dict(self):
         {examples}
         """
         return {
-            "structure": self._structure[self._steps].read(),
             "stress": self._stress[self._steps],
+            "structure": self._structure[self._steps].read(),
         }
 
     @property

src/py4vasp/_util/reader.py

@@ -24,6 +24,3 @@ def __getitem__(self, key):
             return self._array[key]
         except (ValueError, IndexError, TypeError) as err:
             raise exception.IncorrectUsage(self.error_message(key, err)) from err
-
-    def __len__(self):
-        return len(self._array)

tests/data/test_dielectric_function.py

@@ -7,6 +7,7 @@
 import numpy as np
 import pytest
 
+from py4vasp import exception
 from py4vasp.data import DielectricFunction
 
 
@@ -264,6 +265,11 @@ def test_ionic_plot_nested(ionic, Assert):
     check_figure_contains_plots(fig, plots, Assert)
 
 
+def test_incorrect_direction_raises_error(electronic):
+    with pytest.raises(exception.IncorrectUsage):
+        electronic.plot("incorrect")
+
+
 def isotropic(tensor):
     return np.trace(tensor) / 3
 

tests/data/test_dielectric_tensor.py

@@ -4,6 +4,7 @@
 
 import pytest
 
+from py4vasp import exception
 from py4vasp.data import DielectricTensor
 
 
@@ -72,6 +73,12 @@ def check_read_dielectric_tensor(dielectric_tensor, Assert):
         assert actual["method"] == reference.method
 
 
+def test_unknown_method(raw_data):
+    raw_tensor = raw_data.dielectric_tensor("unknown_method with_ion")
+    with pytest.raises(exception.NotImplemented):
+        DielectricTensor.from_data(raw_tensor).print()
+
+
 def test_print_dft_tensor(dft_tensor, format_):
     actual, _ = format_(dft_tensor)
     check_print_dielectric_tensor(actual, dft_tensor.ref)