completed geometry unit tests

src/euston/geometry.py

@@ -92,6 +92,9 @@ def cell_multiply(coord, x, y, z, h_matrix=None, scaling_in=False, scaling_out=F
 		if i < 1 or int(i) != i:
 			raise ValueError('Invalid image count.')
 
+	# copy input
+	coord = np.copy(coord)
+
 	# prepare data
 	factor = x * y * z
 	atoms = coord.shape[0]
@@ -105,6 +108,7 @@ def cell_multiply(coord, x, y, z, h_matrix=None, scaling_in=False, scaling_out=F
 				raise TypeError('H matrix has to be given for partially cartesian data.')
 			coord = cartesian_to_scaled_coordinates(coord, h_matrix)
 		newcoord[:atoms] = coord
+
 		for i_x in range(x):
 			for i_y in range(y):
 				for i_z in range(z):

tests/data/test_geometry.py → tests/test_geometry.py

@@ -81,14 +81,18 @@ def test_cellmultiply(self):
 				for system in bravais_lattices:
 					hmat = geo.abc_to_hmatrix(*system)
 					result = geo.cell_multiply(base, 1, 1, 2, h_matrix=hmat, scaling_in=sc_in, scaling_out=sc_out)
+					result2 = geo.cell_multiply(base, 1, 1, 1, h_matrix=hmat, scaling_in=sc_in, scaling_out=True)
+					result2 *= np.array([1, 1, 0.5])
 					reference = np.copy(base)
+					hmat[:, 2] *= 2
+
+					# convert to cartesian coordinates
 					if sc_in:
 						reference = geo.scaled_to_cartesian_coordinates(reference, hmat)
 					if sc_out:
 						result = geo.scaled_to_cartesian_coordinates(result, hmat)
+					result2 = geo.scaled_to_cartesian_coordinates(result2, hmat)
+
 					# single result part of multiplied result
-					result2 = geo.cell_multiply(base, 1, 1, 1, h_matrix=hmat, scaling_in=sc_in, scaling_out=False)
-					result2 *= np.array([1, 1, 0.5])
 					residuals = np.linalg.norm(result - result2[0], axis=1)
-				# print min(residuals)
-				#self.assertTrue(min(residuals) < 10e-5)
+					self.assertTrue(min(residuals) < 10e-5)