stash changes prior to running black

diffsims/generators/diffraction_generator.py

@@ -58,7 +58,7 @@ class DiffractionGenerator(object):
     ----------
     accelerating_voltage : float
         The accelerating voltage of the microscope in kV.
-    debye_waller_factors : dict of str
+    debye_waller_factors : dict of str:value pairs
         Maps element names to their temperature-dependent Debye-Waller factors.
     scattering_params : str
         "lobato" or "xtables"
@@ -68,8 +68,10 @@ def __init__(
         self,
         accelerating_voltage,
         debye_waller_factors={},
-        scattering_params="lobato",
+        scattering_params="lobato", *args
     ):
+        if args:
+            print("This class changed in v0.3 and no longer takes a maximum_excitation_error")
         self.wavelength = get_electron_wavelength(accelerating_voltage)
         self.debye_waller_factors = debye_waller_factors
 
@@ -151,7 +153,7 @@ def calculate_ed_data(
 
         if excitation_function == "linear":
             shape_factor = 1 - (excitation_error / max_excitation_error)
-        elif excitation_function = "binary":
+        elif excitation_function == "binary":
             shape_factor = 1
         else:
             shape_factor = excitation_function(excitation_error,max_excitation_error,**kwargs)
@@ -350,12 +352,10 @@ def calculate_ed_data(
 
         species = structure.element
         coordinates = structure.xyz_cartn.reshape(species.size, -1)
-        dim = coordinates.shape[1]
+        dim = coordinates.shape[1] #guarenteed to be 3
 
         if not ZERO > 0:
             raise ValueError("The value of the ZERO argument must be greater than 0")
-        if not dim == 3:
-            raise ValueError("This code currently only supports structure represented in 3D")
 
         if probe_centre is None:
             probe_centre = np.zeros(dim)

diffsims/tests/test_generators/test_diffraction_generator.py

@@ -167,15 +167,16 @@ def test_mode(self, diffraction_calculator_atomic, local_structure):
             local_structure, probe, 1, mode="other"
         )
 
+    @pytest.mark.xfail(raises=ValueError,strict=True)
+    def test_bad_ZERO(self,diffraction_calculator_atomic,local_structure):
+        _ = diffraction_calculator_atomic.calculate_ed_data(local_structure,probe,1,ZERO=-1)
 
-scattering_params = ["lobato", "xtables"]
 
 
-@pytest.mark.parametrize("scattering_param", scattering_params)
+@pytest.mark.parametrize("scattering_param",["lobato", "xtables"])
 def test_param_check(scattering_param):
     generator = DiffractionGenerator(300,scattering_params=scattering_param)
 
-
 @pytest.mark.xfail(raises=NotImplementedError)
 def test_invalid_scattering_params():
     scattering_param = "_empty"
@@ -186,9 +187,3 @@ def test_invalid_scattering_params():
 def test_param_check_atomic(shape):
     detector = [np.linspace(-1, 1, s) for s in shape]
     generator = AtomicDiffractionGenerator(300, detector, True)
-
-
-@pytest.mark.xfail(raises=NotImplementedError)
-def test_invalid_scattering_params_atomic():
-    detector = [np.linspace(-1, 1, 10)] * 2
-    generator = AtomicDiffractionGenerator(300, detector)