def test_average_coordination_number(self): xdatcar = Xdatcar(os.path.join(test_dir, 'XDATCAR.MD')) coordination_numbers = average_coordination_number(xdatcar.structures, freq=1) self.assertAlmostEqual(coordination_numbers['Fe'], 4.771903318390836, 5, "Coordination number not calculated properly.")
def test_average_coordination_number(self): xdatcar = Xdatcar(os.path.join(PymatgenTest.TEST_FILES_DIR, "XDATCAR.MD")) coordination_numbers = average_coordination_number(xdatcar.structures, freq=1) self.assertAlmostEqual( coordination_numbers["Fe"], 4.771903318390836, 5, "Coordination number not calculated properly.", )
def test_average_coordination_number(self): xdatcar = Xdatcar(os.path.join(test_dir, 'XDATCAR.MD')) coordination_numbers = average_coordination_number(xdatcar.structures, freq=1) self.assertAlmostEqual(coordination_numbers['Fe'], 4.771903318390836, 5, "Coordination number not calculated properly.")