def test__from_xyz_string(): """ test geom.from_xyz_string """ assert geom.almost_equal( geom.from_xyz_string(geom.xyz_string(C2H2CLF_GEO)), C2H2CLF_GEO) assert geom.xyz_string_comment(GEO_STR) == 'Energy: 1.25828 kJ/mol (UFF)'
def test__set_coordinates(): """ test geom.set_coordinates """ ref_geo = (('F', (0., 0., 0.)), ('C', (1.170155936996, 0.359360756989, -0.513323178859)), ('C', (-1.201356763194, -0.347546894407, -0.3408392500119)), ('Cl', (1., 1., 1.)), ('H', (1.731596406235, 2.324260256203, -0.4292070203467)), ('H', (-1.66730598121, -2.31375855306, -0.433949091252))) geo = geom.set_coordinates(C2H2CLF_GEO, {0: [0., 0., 0.], 3: [1., 1., 1.]}) assert geom.almost_equal(geo, ref_geo)
def test__from_xyz_string(): """ test geom.from_xyz_string """ assert geom.almost_equal( geom.from_xyz_string(geom.xyz_string(C2H2CLF_GEO)), C2H2CLF_GEO)