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__from_xyz_string(): """ test geom.from_xyz_string """ assert geom.almost_equal( geom.from_xyz_string(geom.xyz_string(C2H2CLF_GEO)), C2H2CLF_GEO)