test_init_lattice.py 文件源码

def test_lattice_from_file_with_energy( self, mock_lattice, mock_site ):
        cell_lengths = np.array( [ 2.0, 3.0, 4.0 ] )
        example_file = """1\n
                          site: 2
                          centre: 21.4669 -1.37 6.1334
                          vertices: 1 315 435 649
                          neighbours: 4 5 6
                          energy: -1.0
                          label: H"""
        mock_site.return_value = 'site'
        mock_lattice.return_value = 'lattice'
        with patch( 'builtins.open', mock_open( read_data=example_file), create=True) as m:
            lattice = init_lattice.lattice_from_sites_file( 'filename', cell_lengths )
        site_calls = mock_site.mock_calls[0][1]
        self.assertEqual( site_calls[0], 2 ) # site number
        np.testing.assert_array_equal( site_calls[1], np.array( [ 21.4669, -1.37, 6.1334 ] ) ) # r
        self.assertEqual( site_calls[2], [ 4, 5, 6 ] ) # neighbour list
        self.assertEqual( site_calls[3], -1.0 ) # site energy
        self.assertEqual( site_calls[4], 'H' ) # site label 
        self.assertEqual( mock_lattice.mock_calls[0][1][0], [ 'site' ] )
        np.testing.assert_array_equal( mock_lattice.mock_calls[0][2]['cell_lengths'], cell_lengths )
        self.assertEqual( lattice, 'lattice' )