diff --git a/.DS_Store b/.DS_Store index 5cd013b..873b9ce 100644 Binary files a/.DS_Store and b/.DS_Store differ diff --git a/macrodensity/density.py b/macrodensity/density.py index 4642c7f..49cebc0 100755 --- a/macrodensity/density.py +++ b/macrodensity/density.py @@ -421,7 +421,7 @@ def density_2_grid(Density: np.ndarray, nx: int, ny: int, nz: int, Charge: bool= nz (int): Number of grid points along the z-axis. Charge (bool, optional): If True, convert charge density to the number of electrons. Default is False. Volume (float, optional): Volume of the grid cell. Used to convert charge density to electrons. Default is 1. - Format (str, optional): Format of the density data (e.g., 'VASP', 'GULP'). Default is 'GULP'. + Format (str, optional): Format of the density data (e.g., 'VASP', 'GULP'). Default is 'VASP'. Returns: tuple: A tuple containing: diff --git a/tests/__pycache__/unit_tests.cpython-311.pyc b/tests/__pycache__/unit_tests.cpython-311.pyc index 4cddf11..237ec4d 100644 Binary files a/tests/__pycache__/unit_tests.cpython-311.pyc and b/tests/__pycache__/unit_tests.cpython-311.pyc differ diff --git a/tests/unit_tests.py b/tests/unit_tests.py index 321fcc7..f436500 100644 --- a/tests/unit_tests.py +++ b/tests/unit_tests.py @@ -270,10 +270,11 @@ def test_plot_planar_average(self): '''Tests the plot_planar_average function''' Locpot = pkg_resources.resource_filename( __name__, path_join('../tests', 'LOCPOT.test')) - out = md.plot_planar_average(lattice_vector=5.41,input_file=Locpot)[0] - self.assertAlmostEqual(out[0][0],0.14555565) - self.assertAlmostEqual(out[0][10],4.61454537) - self.assertAlmostEqual(out[0][-1],-0.87290696) + out = md.plot_planar_average(lattice_vector=5.41,input_file=Locpot) + res = out[0] + self.assertAlmostEqual(res[0][0],0.14555565) + self.assertAlmostEqual(res[0][10],4.61454537) + self.assertAlmostEqual(res[0][-1],-0.87290696) self.addCleanup(os.remove, 'PlanarAverage.csv') self.addCleanup(os.remove, 'PlanarAverage.png') @@ -292,10 +293,11 @@ def test_plot_gulp_potential(self): '''Tests the plot_gulp_potential function''' gulpcar = pkg_resources.resource_filename( __name__, path_join('../tests', 'gulp.out')) - out = md.plot_planar_average(lattice_vector=3.0,input_file=gulpcar)[0] - self.assertEqual(out[0][0],-23.16678352) - self.assertAlmostEqual(out[0][10],-1.59508152) - self.assertEqual(out[0][-1],-23.16678352) + out = md.plot_planar_average(lattice_vector=3.0,input_file=gulpcar) + res = out[0] + self.assertEqual(res[0][0],-23.16678352) + self.assertAlmostEqual(res[0][10],-1.59508152) + self.assertEqual(res[0][-1],-23.16678352) self.addCleanup(os.remove, 'GulpPotential.csv') self.addCleanup(os.remove, 'GulpPotential.png')